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PUBCHEM-ZINC05439133

 MMsINC code: MMs03269539
Type: Neutral
Formula: C6H10O2
SMILES:   OC(C#CCO)(C)C
InChI:   InChI=1/C6H10O2/c1-6(2,8)4-3-5-7/h7-8H,5H2,1-2H3

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Potential Energy
Epot(MMFF94)=9.92051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.76812  SlogP: -0.246992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123078  Sterimol/B1: 2.3586  Sterimol/B2: 2.76395  Sterimol/B3: 3.7137
  Sterimol/B4: 4.85931  Sterimol/L: 10.2364 
 
 Surface and Volume Properties
  Accessible surface: 322.849  Positive charged surface: 216.322  Negative charged surface: 106.527  Volume: 122.75
  Hydrophobic surface: 144.713  Hydrophilic surface: 178.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.