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PUBCHEM-ZINC03640330

 MMsINC code: MMs03030984
Type: Neutral
Formula: C7H16O2
SMILES:   OC(C(CO)(C)C)CC
InChI:   InChI=1/C7H16O2/c1-4-6(9)7(2,3)5-8/h6,8-9H,4-5H2,1-3H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=30.1709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.31975  SlogP: 0.7758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265088  Sterimol/B1: 2.96319  Sterimol/B2: 3.49707  Sterimol/B3: 3.64119
  Sterimol/B4: 3.90806  Sterimol/L: 10.5695 
 
 Surface and Volume Properties
  Accessible surface: 327.883  Positive charged surface: 241.649  Negative charged surface: 86.2339  Volume: 147.75
  Hydrophobic surface: 195.94  Hydrophilic surface: 131.943
 
 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.