Search
|
Help
|
MolPaint
|
Roadmap
|
Credits
|
Feedback
NCID-ZINC04934448
MMsINC code: MMs02417188
Type:
Neutral
Formula:
C
2
7
H
4
0
O
3
SMILES:
OC1CC2=CCC3C4CC=5C(C(C)C(=O)C=5CC(CO)C)C4(CCC3C2(CC1)C)C
InChI:
InChI=1/C27H40O3/c1-15(14-28)11-21-20-13-23-19-6-5-17-12-18(29)7-9-26(17,3)22(19)8-10-27(23,4)24(20)16(2)25(21)30/h5,15-16,18-19,22-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19+,22-,23+,24-,26+,27+/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)=156.321 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 412.614 g/mol
logS: -5.79318
SlogP: 5.0701
Reactive groups: 1
Topological Properties
Globularity: 0.133772
Sterimol/B1: 2.0282
Sterimol/B2: 3.28259
Sterimol/B3: 4.97141
Sterimol/B4: 10.0515
Sterimol/L: 16.1005
Surface and Volume Properties
Accessible surface: 656.394
Positive charged surface: 478.381
Negative charged surface: 178.013
Volume: 428.375
Hydrophobic surface: 453.098
Hydrophilic surface: 203.296
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 9
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.