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ENAMINE-ZINC04508656

 MMsINC code: MMs01544282
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)\C=C(\C)/C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H20O2/c1-9(2-13(15)16)14-6-10-3-11(7-14)5-12(4-10)8-14/h2,10-12H,3-8H2,1H3,(H,15,16)/b9-2+/t10-,11+,12-,14-

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Potential Energy
Epot(MMFF94)=54.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -5.07427  SlogP: 3.2337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214493  Sterimol/B1: 2.17983  Sterimol/B2: 3.57655  Sterimol/B3: 3.71571
  Sterimol/B4: 5.83975  Sterimol/L: 12.1224 
 
 Surface and Volume Properties
  Accessible surface: 411.17  Positive charged surface: 301.86  Negative charged surface: 109.311  Volume: 223.25
  Hydrophobic surface: 319.766  Hydrophilic surface: 91.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01544283
ENAMINE-ZINC04508656