Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC04879584
MMsINC code: MMs02411907
Type:
Neutral
Formula:
C
2
0
H
1
9
NO
8
SMILES:
OC12C(CC(=O)C(C(=O)N)C1=O)CC1C(C2=O)C(=O)c2c(cccc2O)C1(O)C
InChI:
InChI=1/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,13-14,22,28-29H,5-6H2,1H3,(H2,21,27)/t7-,9-,13-,14-,19+,20-/m0/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)=94.1829 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 401.371 g/mol
logS: -2.69197
SlogP: -0.6966
Reactive groups: 0
Topological Properties
Globularity: 0.0780548
Sterimol/B1: 2.09055
Sterimol/B2: 3.06379
Sterimol/B3: 4.23767
Sterimol/B4: 7.26577
Sterimol/L: 16.1632
Surface and Volume Properties
Accessible surface: 551.141
Positive charged surface: 316.03
Negative charged surface: 235.111
Volume: 332.125
Hydrophobic surface: 240.664
Hydrophilic surface: 310.477
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02411908
NCID-ZINC04879584
MMs02411909
NCID-ZINC04879584
MMs02411910
NCID-ZINC04879584