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PUBCHEM-ZINC00901612

 MMsINC code: MMs02742282
Type: Neutral
Formula: C10H14O2
SMILES:   O=C1CC2C(C)(C)C1(CC2=O)C
InChI:   InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=55.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.2617  SlogP: 1.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.845439  Sterimol/B1: 2.46051  Sterimol/B2: 3.12891  Sterimol/B3: 4.98231
  Sterimol/B4: 5.64413  Sterimol/L: 8.07117 
 
 Surface and Volume Properties
  Accessible surface: 339.307  Positive charged surface: 197.953  Negative charged surface: 141.353  Volume: 169.25
  Hydrophobic surface: 210.71  Hydrophilic surface: 128.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.