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NCID-ZINC01758811

 MMsINC code: MMs02366155
Type: Neutral
Formula: C12H18O2
SMILES:   OC=1C=C(CC(=O)C=1)CCCCCC
InChI:   InChI=1/C12H18O2/c1-2-3-4-5-6-10-7-11(13)9-12(14)8-10/h7,9,13H,2-6,8H2,1H3

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Potential Energy
Epot(MMFF94)=14.4597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -3.54487  SlogP: 3.2979  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665414  Sterimol/B1: 2.10673  Sterimol/B2: 3.89581  Sterimol/B3: 4.13612
  Sterimol/B4: 4.22622  Sterimol/L: 14.9164 
 
 Surface and Volume Properties
  Accessible surface: 445.415  Positive charged surface: 309.827  Negative charged surface: 135.589  Volume: 210.875
  Hydrophobic surface: 324.126  Hydrophilic surface: 121.289
 
 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: no related molecules available.