logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


AURORAFEINCHEMIE-ZINC02539633

 MMsINC code: MMs00453834
Type: Neutral
Formula: C29H48O
SMILES:   OC1CC2=CCC3C4CCC(C(\C=C\C(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

Download   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)=151.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -10.83  SlogP: 7.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488551  Sterimol/B1: 2.5435  Sterimol/B2: 3.29518  Sterimol/B3: 4.0385
  Sterimol/B4: 7.2055  Sterimol/L: 20.7971 
 
 Surface and Volume Properties
  Accessible surface: 692.498  Positive charged surface: 521.342  Negative charged surface: 171.156  Volume: 463.75
  Hydrophobic surface: 535.647  Hydrophilic surface: 156.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.