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PUBCHEM-ZINC05133419

 MMsINC code: MMs03208339
Type: Neutral
Formula: C5H7NO2
SMILES:   O=C1NC(CC1)C=O
InChI:   InChI=1/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.116 g/mol  logS: -0.02819  SlogP: -0.5361  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185125  Sterimol/B1: 2.38202  Sterimol/B2: 2.51196  Sterimol/B3: 3.15575
  Sterimol/B4: 4.72152  Sterimol/L: 8.0651 
 
 Surface and Volume Properties
  Accessible surface: 273.178  Positive charged surface: 182.246  Negative charged surface: 90.9313  Volume: 104.25
  Hydrophobic surface: 137.024  Hydrophilic surface: 136.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.