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


IBS-ZINC02159038

 MMsINC code: MMs01797304
Type: Neutral
Formula: C21H32O3
SMILES:   OC1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/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)=133.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.12658  SlogP: 3.7742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254503  Sterimol/B1: 2.36291  Sterimol/B2: 2.52377  Sterimol/B3: 6.04052
  Sterimol/B4: 6.85267  Sterimol/L: 12.722 
 
 Surface and Volume Properties
  Accessible surface: 516.328  Positive charged surface: 361.863  Negative charged surface: 154.465  Volume: 334.375
  Hydrophobic surface: 391.891  Hydrophilic surface: 124.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.