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PUBCHEM-ZINC03616370

 MMsINC code: MMs03023211
Type: Neutral
Formula: C7H16O2
SMILES:   OC(CCCC)CCO
InChI:   InChI=1/C7H16O2/c1-2-3-4-7(9)5-6-8/h7-9H,2-6H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=5.71108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.94665  SlogP: 0.9199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736707  Sterimol/B1: 2.62992  Sterimol/B2: 3.07036  Sterimol/B3: 3.09343
  Sterimol/B4: 3.2251  Sterimol/L: 13.1622 
 
 Surface and Volume Properties
  Accessible surface: 358.963  Positive charged surface: 285.061  Negative charged surface: 73.9021  Volume: 151.25
  Hydrophobic surface: 246.222  Hydrophilic surface: 112.741
 
 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: no related molecules available.