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PUBCHEM-ZINC05377559

 MMsINC code: MMs03250862
Type: Neutral
Formula: C5H10O2
SMILES:   O(CCCO)C=C
InChI:   InChI=1/C5H10O2/c1-2-7-5-3-4-6/h2,6H,1,3-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.12639  SlogP: 0.5289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0418756  Sterimol/B1: 2.37543  Sterimol/B2: 2.37666  Sterimol/B3: 2.56431
  Sterimol/B4: 3.20784  Sterimol/L: 11.7168 
 
 Surface and Volume Properties
  Accessible surface: 306.188  Positive charged surface: 212.316  Negative charged surface: 93.8714  Volume: 113.375
  Hydrophobic surface: 205.576  Hydrophilic surface: 100.612
 
 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.