Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC05957642
MMsINC code: MMs02513854
Type:
Neutral
Formula:
C
3
0
H
3
2
N
2
O
4
SMILES:
O(C(=O)C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)(C)C)cc
cc5)C2=O)cc1
InChI:
InChI=1/C30H32N2O4/c1-16(33)36-19-12-10-18(11-13-19)32-28(34)25-22-15-17(30(2,3)4)9-14-20(22)24-21-7-5-6-8-23(21)31-27(24)26(25)29(32)35/h5-8,10-13,17,20,22,25-26,31H,9,14-15H2,1-4H3/t17-,20-,22-,25-,26-/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)=145.777 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 484.596 g/mol
logS: -8.67924
SlogP: 5.926
Reactive groups: 0
Topological Properties
Globularity: 0.143724
Sterimol/B1: 2.5703
Sterimol/B2: 3.75487
Sterimol/B3: 6.73461
Sterimol/B4: 10.5042
Sterimol/L: 18.5635
Surface and Volume Properties
Accessible surface: 744.982
Positive charged surface: 455.794
Negative charged surface: 284.849
Volume: 463.375
Hydrophobic surface: 592.28
Hydrophilic surface: 152.702
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
: no related molecules available.