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PUBCHEM-ZINC04794337

 MMsINC code: MMs03172042
Type: Neutral
Formula: C9H14O2
SMILES:   OC(=O)C=C1CCC(CC1)C
InChI:   InChI=1/C9H14O2/c1-7-2-4-8(5-3-7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/b8-6-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -2.70225  SlogP: 2.2075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104763  Sterimol/B1: 2.56924  Sterimol/B2: 3.17618  Sterimol/B3: 3.5549
  Sterimol/B4: 4.53345  Sterimol/L: 11.7659 
 
 Surface and Volume Properties
  Accessible surface: 352.507  Positive charged surface: 245.771  Negative charged surface: 106.736  Volume: 160.875
  Hydrophobic surface: 239.109  Hydrophilic surface: 113.398
 
 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


MMs03172043
PUBCHEM-ZINC04794337