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


NCID-ZINC04802969

 MMsINC code: MMs02407806
Type: Neutral
Formula: C23H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3)=CC2=CC(=O)CCC2C1)C
InChI:   InChI=1/C23H32O2/c1-22-10-9-20-18(19(22)7-8-21(22)25)6-4-16-11-15-12-17(24)5-3-14(15)13-23(16,20)2/h11-12,14,18-21,25H,3-10,13H2,1-2H3/t14-,18-,19+,20-,21+,22+,23-/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)=130.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.507 g/mol  logS: -5.71347  SlogP: 4.8255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160206  Sterimol/B1: 2.14155  Sterimol/B2: 3.19767  Sterimol/B3: 6.04485
  Sterimol/B4: 6.09459  Sterimol/L: 15.6738 
 
 Surface and Volume Properties
  Accessible surface: 551.611  Positive charged surface: 394.858  Negative charged surface: 156.753  Volume: 349.625
  Hydrophobic surface: 434.536  Hydrophilic surface: 117.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.