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ACROSORGANICS-ZINC00391784

 MMsINC code: MMs00007297
Type: Neutral
Formula: C6H12O2
SMILES:   OC(=O)CC(CC)C
InChI:   InChI=1/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=6.18497 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: 0.129555  Sterimol/B1: 2.57318  Sterimol/B2: 3.18193  Sterimol/B3: 3.3132
  Sterimol/B4: 3.53556  Sterimol/L: 10.629 
 
 Surface and Volume Properties
  Accessible surface: 303.804  Positive charged surface: 208.995  Negative charged surface: 94.8091  Volume: 123.625
  Hydrophobic surface: 172.455  Hydrophilic surface: 131.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00007298
ACROSORGANICS-ZINC00391784