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ACROSORGANICS-ZINC00391113

 MMsINC code: MMs00007257
Type: Neutral
Formula: C6H12O2
SMILES:   OC(=O)CCC(C)C
InChI:   InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

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Potential Energy
Epot(MMFF94)=1.63441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.34117  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110039  Sterimol/B1: 2.44556  Sterimol/B2: 2.89958  Sterimol/B3: 2.91349
  Sterimol/B4: 4.47022  Sterimol/L: 10.6317 
 
 Surface and Volume Properties
  Accessible surface: 308.916  Positive charged surface: 212.461  Negative charged surface: 96.4544  Volume: 126.25
  Hydrophobic surface: 169.263  Hydrophilic surface: 139.653
 
 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


MMs00007258
ACROSORGANICS-ZINC00391113