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PUBCHEM-ZINC05761091

 MMsINC code: MMs03374326
Type: Neutral
Formula: C30H46O2
SMILES:   O(C(=O)C)C1CC2=CC=C3C4CCC(C(\C=C\C(C(C)C)C)C)C4(CCC3C2(CC1)C
)C
InChI:   InChI=1/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8+/t20-,21+,24-,26+,27-,28-,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.696 g/mol  logS: -10.2234  SlogP: 7.9016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444905  Sterimol/B1: 2.86069  Sterimol/B2: 3.75124  Sterimol/B3: 4.6121
  Sterimol/B4: 4.67313  Sterimol/L: 23.3141 
 
 Surface and Volume Properties
  Accessible surface: 746.611  Positive charged surface: 530.872  Negative charged surface: 215.739  Volume: 477
  Hydrophobic surface: 607.017  Hydrophilic surface: 139.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.