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PUBCHEM-ZINC06037363

 MMsINC code: MMs03507397
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(CCC(C)C)C(CC1=O)C
InChI:   InChI=1/C10H18O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=20.2318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.50765  SlogP: 2.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865076  Sterimol/B1: 2.21513  Sterimol/B2: 2.44938  Sterimol/B3: 3.60355
  Sterimol/B4: 6.19475  Sterimol/L: 12.0147 
 
 Surface and Volume Properties
  Accessible surface: 397.348  Positive charged surface: 276.869  Negative charged surface: 120.478  Volume: 186.75
  Hydrophobic surface: 271.882  Hydrophilic surface: 125.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.