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PUBCHEM-ZINC04098276

 MMsINC code: MMs03090905
Type: Neutral
Formula: C15H22O2
SMILES:   OC1C=2C(CC(=O)C=2C)C(CCC1C(C)=C)C
InChI:   InChI=1/C15H22O2/c1-8(2)11-6-5-9(3)12-7-13(16)10(4)14(12)15(11)17/h9,11-12,15,17H,1,5-7H2,2-4H3/t9-,11-,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -2.83178  SlogP: 2.875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240736  Sterimol/B1: 2.25215  Sterimol/B2: 3.32798  Sterimol/B3: 4.38811
  Sterimol/B4: 7.74487  Sterimol/L: 11.6396 
 
 Surface and Volume Properties
  Accessible surface: 439.089  Positive charged surface: 301.153  Negative charged surface: 137.936  Volume: 246.75
  Hydrophobic surface: 321.422  Hydrophilic surface: 117.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.