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PUBCHEM-ZINC05649318

 MMsINC code: MMs03335400
Type: Neutral
Formula: C7H14O2
SMILES:   OC(=O)C(CCC)CC
InChI:   InChI=1/C7H14O2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=4.51197 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: 0.129669  Sterimol/B1: 2.80741  Sterimol/B2: 3.04833  Sterimol/B3: 3.32441
  Sterimol/B4: 5.32634  Sterimol/L: 9.82731 
 
 Surface and Volume Properties
  Accessible surface: 335.228  Positive charged surface: 238.643  Negative charged surface: 96.5852  Volume: 144.5
  Hydrophobic surface: 207.679  Hydrophilic surface: 127.549
 
 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


MMs03335401
PUBCHEM-ZINC05649318