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NCID-ZINC01737259

 MMsINC code: MMs02358283
Type: Neutral
Formula: C13H20O2
SMILES:   O(CC)C(=O)\C=C\1/CC(CC(=C/1)C)(C)C
InChI:   InChI=1/C13H20O2/c1-5-15-12(14)7-11-6-10(2)8-13(3,4)9-11/h6-7H,5,8-9H2,1-4H3/b11-7-

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Potential Energy
Epot(MMFF94)=49.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -3.76279  SlogP: 3.2422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770492  Sterimol/B1: 3.30884  Sterimol/B2: 3.51869  Sterimol/B3: 4.1341
  Sterimol/B4: 5.08166  Sterimol/L: 14.1526 
 
 Surface and Volume Properties
  Accessible surface: 459.013  Positive charged surface: 325.996  Negative charged surface: 133.017  Volume: 227.25
  Hydrophobic surface: 368.51  Hydrophilic surface: 90.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.