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ACROSORGANICS-ZINC01482154

 MMsINC code: MMs00008782
Type: Neutral
Formula: C3H4O2
SMILES:   O1CCC1=O
InChI:   InChI=1/C3H4O2/c4-3-1-2-5-3/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.47305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.063 g/mol  logS: -0.02947  SlogP: -0.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284061  Sterimol/B1: 2.10238  Sterimol/B2: 2.38334  Sterimol/B3: 2.54827
  Sterimol/B4: 3.72727  Sterimol/L: 7.30847 
 
 Surface and Volume Properties
  Accessible surface: 212.327  Positive charged surface: 66.1558  Negative charged surface: 59.6356  Volume: 65.75
  Hydrophobic surface: 101.457  Hydrophilic surface: 110.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.