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NCID-ZINC05411695

 MMsINC code: MMs02460331
Type: Neutral
Formula: C23H32O3
SMILES:   O1C2(CC(=C)C1=O)CCC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C23H32O3/c1-14-13-23(26-20(14)25)11-8-19-17-5-4-15-12-16(24)6-9-21(15,2)18(17)7-10-22(19,23)3/h4,16-19,24H,1,5-13H2,2-3H3/t16-,17-,18+,19-,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.506 g/mol  logS: -4.76402  SlogP: 4.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12307  Sterimol/B1: 2.17996  Sterimol/B2: 3.04632  Sterimol/B3: 5.43773
  Sterimol/B4: 5.81758  Sterimol/L: 16.4913 
 
 Surface and Volume Properties
  Accessible surface: 569.392  Positive charged surface: 385.421  Negative charged surface: 183.971  Volume: 359.5
  Hydrophobic surface: 397.81  Hydrophilic surface: 171.582
 
 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
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Ions/Tautomers related molecules: no related molecules available.