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PUBCHEM-ZINC05359483

 MMsINC code: MMs03248092
Type: Neutral
Formula: C27H40O2
SMILES:   OC1CC2=CC(=O)C=3C4CCC(C(\C=C\CC(C)C)C)C4(CCC=3C2(CC1)C)C
InChI:   InChI=1/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-22,28H,7,9-15H2,1-5H3/b8-6+/t18-,20+,21-,22+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.615 g/mol  logS: -8.7278  SlogP: 6.4079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0545429  Sterimol/B1: 3.4956  Sterimol/B2: 4.32487  Sterimol/B3: 4.35471
  Sterimol/B4: 4.62689  Sterimol/L: 20.0316 
 
 Surface and Volume Properties
  Accessible surface: 659.728  Positive charged surface: 484.206  Negative charged surface: 175.522  Volume: 427.125
  Hydrophobic surface: 511.174  Hydrophilic surface: 148.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.