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PUBCHEM-ZINC06031398

 MMsINC code: MMs03503951
Type: Neutral
Formula: C27H44O
SMILES:   OC1CC2=CCC3C4CCC(C(CCC5CC5C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O/c1-17(5-6-19-15-18(19)2)23-9-10-24-22-8-7-20-16-21(28)11-13-26(20,3)25(22)12-14-27(23,24)4/h7,17-19,21-25,28H,5-6,8-16H2,1-4H3/t17-,18-,19+,21+,22+,23-,24+,25+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -10.2349  SlogP: 6.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622243  Sterimol/B1: 2.22564  Sterimol/B2: 2.74593  Sterimol/B3: 5.75215
  Sterimol/B4: 6.00719  Sterimol/L: 19.9329 
 
 Surface and Volume Properties
  Accessible surface: 664.057  Positive charged surface: 493.124  Negative charged surface: 170.933  Volume: 425.375
  Hydrophobic surface: 540.762  Hydrophilic surface: 123.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.