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PUBCHEM-ZINC05651194

 MMsINC code: MMs03337475
Type: Neutral
Formula: C7H14O2
SMILES:   O1CC(OCC1CC)C
InChI:   InChI=1/C7H14O2/c1-3-7-5-8-6(2)4-9-7/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=32.1623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.88085  SlogP: 1.2003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939121  Sterimol/B1: 2.63644  Sterimol/B2: 2.74396  Sterimol/B3: 2.91624
  Sterimol/B4: 4.50459  Sterimol/L: 11.0812 
 
 Surface and Volume Properties
  Accessible surface: 330.981  Positive charged surface: 266.893  Negative charged surface: 64.0878  Volume: 141.125
  Hydrophobic surface: 270.507  Hydrophilic surface: 60.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.