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NCID-ZINC04963611

 MMsINC code: MMs02420263
Type: Neutral
Formula: C23H34O3
SMILES:   O1CC(=CC1=O)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C
InChI:   InChI=1/C23H34O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h11,15-20,24H,3-10,12-13H2,1-2H3/t15-,16-,17-,18+,19+,20-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -7.56456  SlogP: 4.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190324  Sterimol/B1: 2.42174  Sterimol/B2: 3.76831  Sterimol/B3: 5.51888
  Sterimol/B4: 6.12771  Sterimol/L: 15.1439 
 
 Surface and Volume Properties
  Accessible surface: 551.4  Positive charged surface: 396.889  Negative charged surface: 154.511  Volume: 362.125
  Hydrophobic surface: 396.354  Hydrophilic surface: 155.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.