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PUBCHEM-ZINC02572536

 MMsINC code: MMs02903152
Type: Neutral
Formula: C4H8O2
SMILES:   OCCCC=O
InChI:   InChI=1/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2

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Potential Energy
Epot(MMFF94)=3.91485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: 0.49576  SlogP: -0.0422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118037  Sterimol/B1: 2.31258  Sterimol/B2: 2.50152  Sterimol/B3: 2.7753
  Sterimol/B4: 3.29497  Sterimol/L: 9.63633 
 
 Surface and Volume Properties
  Accessible surface: 263.366  Positive charged surface: 191.906  Negative charged surface: 71.4597  Volume: 92.25
  Hydrophobic surface: 145.232  Hydrophilic surface: 118.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.