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


IBS-ZINC02126033

 MMsINC code: MMs01791456
Type: Neutral
Formula: C23H34O4
SMILES:   O1CC(=CC1=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)CO
InChI:   InChI=1/C23H34O4/c1-22-8-7-20-17(3-2-15-11-16(25)6-9-23(15,20)13-24)19(22)5-4-18(22)14-10-21(26)27-12-14/h10,15-20,24-25H,2-9,11-13H2,1H3/t15-,16+,17-,18+,19-,20+,22-,23+/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)=139.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -6.09446  SlogP: 3.4618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215511  Sterimol/B1: 1.99987  Sterimol/B2: 3.3692  Sterimol/B3: 6.30956
  Sterimol/B4: 6.9224  Sterimol/L: 14.1462 
 
 Surface and Volume Properties
  Accessible surface: 566.406  Positive charged surface: 415.754  Negative charged surface: 150.652  Volume: 366.75
  Hydrophobic surface: 376.446  Hydrophilic surface: 189.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.