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PUBCHEM-ZINC06613375

 MMsINC code: MMs03818431
Type: Neutral
Formula: C12H20O2
SMILES:   OC1CCC\C=C\CC\C=C\CC1O
InChI:   InChI=1/C12H20O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h1,3,6,8,11-14H,2,4-5,7,9-10H2/b3-1+,8-6+/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=62.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -1.21751  SlogP: 2.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208615  Sterimol/B1: 2.48954  Sterimol/B2: 3.10224  Sterimol/B3: 3.11082
  Sterimol/B4: 7.35949  Sterimol/L: 10.9207 
 
 Surface and Volume Properties
  Accessible surface: 391.156  Positive charged surface: 293.38  Negative charged surface: 97.7752  Volume: 215.625
  Hydrophobic surface: 292.303  Hydrophilic surface: 98.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.