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ACROSORGANICS-ZINC02037750

 MMsINC code: MMs00012599
Type: Neutral
Formula: C7H14O2
SMILES:   OC(=O)C(CCCC)C
InChI:   InChI=1/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=0.970632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.54294  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836751  Sterimol/B1: 2.79037  Sterimol/B2: 3.02046  Sterimol/B3: 3.35904
  Sterimol/B4: 3.7063  Sterimol/L: 11.8632 
 
 Surface and Volume Properties
  Accessible surface: 340.59  Positive charged surface: 241.941  Negative charged surface: 98.6493  Volume: 143.375
  Hydrophobic surface: 206.196  Hydrophilic surface: 134.394
 
 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


MMs00012600
ACROSORGANICS-ZINC02037750