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PUBCHEM-ZINC05566205

 MMsINC code: MMs03308526
Type: Neutral
Formula: C15H22O2
SMILES:   OC1C2C(CC2(C)C)C(CC\C=C(/C)\C1=O)=C
InChI:   InChI=1/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7-/t11-,12+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -3.33005  SlogP: 2.875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195824  Sterimol/B1: 2.72293  Sterimol/B2: 3.08314  Sterimol/B3: 4.54666
  Sterimol/B4: 6.98886  Sterimol/L: 11.2567 
 
 Surface and Volume Properties
  Accessible surface: 427.195  Positive charged surface: 242.103  Negative charged surface: 142.267  Volume: 248.625
  Hydrophobic surface: 304.154  Hydrophilic surface: 123.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.