Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC05431008
MMsINC code: MMs02460868
Type:
Neutral
Formula:
C
3
3
H
3
3
NO
1
0
SMILES:
O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OCc1c
cccc1)ccc3)c2O)C(=O)C
InChI:
InChI=1/C33H33NO10/c1-15-28(36)20(34)11-23(43-15)44-22-13-33(41,16(2)35)12-19-25(22)32(40)27-26(30(19)38)29(37)18-9-6-10-21(24(18)31(27)39)42-14-17-7-4-3-5-8-17/h3-10,15,20,22-23,28,36,38,40-41H,11-14,34H2,1-2H3/t15-,20-,22+,23+,28+,33+/m1/s1
Download
Autodock input
sdf
mol 3D
mol 2D
cml
pdb
xyz
hin
format file
Drug Similarity
|
Similarity to PDB ligands
This browser does not support Java Applets.
Get the latest Java Plug-in here
.
download 2D Mol File
download 3D Mol File
Potential Energy
Epot(MMFF94)=191.752 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 603.624 g/mol
logS: -5.8074
SlogP: 2.96117
Reactive groups: 0
Topological Properties
Globularity: 0.0627135
Sterimol/B1: 3.63591
Sterimol/B2: 4.63869
Sterimol/B3: 5.26054
Sterimol/B4: 9.1001
Sterimol/L: 17.2471
Surface and Volume Properties
Accessible surface: 873.822
Positive charged surface: 561.304
Negative charged surface: 312.518
Volume: 541
Hydrophobic surface: 594.91
Hydrophilic surface: 278.912
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 11
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02460869
NCID-ZINC05431008