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PUBCHEM-ZINC05566229

 MMsINC code: MMs03308548
Type: Neutral
Formula: C20H30O2
SMILES:   O1C2CC3(C(CC\C(=C\CCC12C)\C)C(=C(C)C)C(=O)C3)C
InChI:   InChI=1/C20H30O2/c1-13(2)18-15-9-8-14(3)7-6-10-20(5)17(22-20)12-19(15,4)11-16(18)21/h7,15,17H,6,8-12H2,1-5H3/b14-7-/t15-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.0671  SlogP: 4.986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157093  Sterimol/B1: 2.23668  Sterimol/B2: 3.17575  Sterimol/B3: 3.94302
  Sterimol/B4: 9.39059  Sterimol/L: 13.2313 
 
 Surface and Volume Properties
  Accessible surface: 514.953  Positive charged surface: 337.16  Negative charged surface: 177.793  Volume: 326.5
  Hydrophobic surface: 429.739  Hydrophilic surface: 85.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.