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ACROSORGANICS-ZINC02556948

 MMsINC code: MMs00014236
Type: Neutral
Formula: C4H7NO2
SMILES:   OC(=O)C1CNC1
InChI:   InChI=1/C4H7NO2/c6-4(7)3-1-5-2-3/h3,5H,1-2H2,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.37519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.105 g/mol  logS: 0.74136  SlogP: -0.7096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209742  Sterimol/B1: 2.1999  Sterimol/B2: 2.78877  Sterimol/B3: 3.00377
  Sterimol/B4: 4.48072  Sterimol/L: 8.53504 
 
 Surface and Volume Properties
  Accessible surface: 260.001  Positive charged surface: 100.604  Negative charged surface: 64.3552  Volume: 94.125
  Hydrophobic surface: 96.7703  Hydrophilic surface: 163.2307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.