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PUBCHEM-ZINC06036285

 MMsINC code: MMs03506107
Type: Neutral
Formula: C27H42O2
SMILES:   OC1CC2CCC3=C4C(CCC3C2(CC1)C)(C)C(CC4=O)C(CCC=C(C)C)C
InChI:   InChI=1/C27H42O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h7,18-20,22-23,28H,6,8-16H2,1-5H3/t18-,19+,20+,22+,23-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.631 g/mol  logS: -7.99222  SlogP: 6.6319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700183  Sterimol/B1: 2.01816  Sterimol/B2: 3.76452  Sterimol/B3: 4.39837
  Sterimol/B4: 7.1611  Sterimol/L: 20.4512 
 
 Surface and Volume Properties
  Accessible surface: 672.281  Positive charged surface: 478.926  Negative charged surface: 193.355  Volume: 427.5
  Hydrophobic surface: 535.86  Hydrophilic surface: 136.421
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.