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NCID-ZINC01607736

 MMsINC code: MMs02259407
Type: Neutral
Formula: C11H16O2
SMILES:   OC1C(=C)C(=O)C(CCC)=C1CC
InChI:   InChI=1/C11H16O2/c1-4-6-9-8(5-2)10(12)7(3)11(9)13/h10,12H,3-6H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=12.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.45939  SlogP: 1.9929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138066  Sterimol/B1: 3.11901  Sterimol/B2: 3.33767  Sterimol/B3: 3.74096
  Sterimol/B4: 6.1956  Sterimol/L: 11.511 
 
 Surface and Volume Properties
  Accessible surface: 404.766  Positive charged surface: 254.02  Negative charged surface: 150.746  Volume: 193.25
  Hydrophobic surface: 241.722  Hydrophilic surface: 163.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.