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PUBCHEM-ZINC06036165

 MMsINC code: MMs03505949
Type: Neutral
Formula: C30H48O2
SMILES:   OC1CCC2(C(CC=C3C2=CCC2(C)C3(CCC2C(CC\C=C(/CO)\C)C)C)C1(C)C)C
InChI:   InChI=1/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9-/t21-,22+,25+,26+,28-,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.712 g/mol  logS: -8.04688  SlogP: 7.2275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766329  Sterimol/B1: 3.13559  Sterimol/B2: 3.80023  Sterimol/B3: 4.63616
  Sterimol/B4: 7.9487  Sterimol/L: 19.0384 
 
 Surface and Volume Properties
  Accessible surface: 712.954  Positive charged surface: 519.967  Negative charged surface: 192.988  Volume: 482
  Hydrophobic surface: 505.346  Hydrophilic surface: 207.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.