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PUBCHEM-ZINC05566219

 MMsINC code: MMs03308538
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)=169.156 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: 0.221193  Sterimol/B1: 2.16573  Sterimol/B2: 3.93625  Sterimol/B3: 4.06553
  Sterimol/B4: 8.7795  Sterimol/L: 12.5836 
 
 Surface and Volume Properties
  Accessible surface: 506.067  Positive charged surface: 329.373  Negative charged surface: 176.694  Volume: 321
  Hydrophobic surface: 420.844  Hydrophilic surface: 85.223
 
 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.