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PUBCHEM-ZINC06036346

 MMsINC code: MMs03506167
Type: Neutral
Formula: C27H42O2
SMILES:   OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CCCC4CC4)C)C3(CCC\2)C)\C1=C
InChI:   InChI=1/C27H42O2/c1-18(6-4-7-20-9-10-20)24-13-14-25-21(8-5-15-27(24,25)3)11-12-22-16-23(28)17-26(29)19(22)2/h11-12,18,20,23-26,28-29H,2,4-10,13-17H2,1,3H3/b21-11-,22-12+/t18-,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)=188.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.631 g/mol  logS: -9.64533  SlogP: 6.3438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573674  Sterimol/B1: 2.53322  Sterimol/B2: 5.20409  Sterimol/B3: 5.83289
  Sterimol/B4: 5.85984  Sterimol/L: 20.6588 
 
 Surface and Volume Properties
  Accessible surface: 715.994  Positive charged surface: 513.939  Negative charged surface: 202.055  Volume: 436.75
  Hydrophobic surface: 518.279  Hydrophilic surface: 197.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.