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ACROSORGANICS-ZINC00388070

 MMsINC code: MMs00006823
Type: Neutral
Formula: C6H12O2
SMILES:   OC(=O)C(CCC)C
InChI:   InChI=1/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=0.96695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -1.02772  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111607  Sterimol/B1: 2.7374  Sterimol/B2: 3.06195  Sterimol/B3: 3.2683
  Sterimol/B4: 3.91085  Sterimol/L: 10.546 
 
 Surface and Volume Properties
  Accessible surface: 310.899  Positive charged surface: 214.837  Negative charged surface: 96.0621  Volume: 126.5
  Hydrophobic surface: 176.275  Hydrophilic surface: 134.624
 
 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


MMs00006824
ACROSORGANICS-ZINC00388070