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ACROSORGANICS-ZINC04658602

 MMsINC code: MMs00018452
Type: Neutral
Formula: C3H5NO2
SMILES:   O1CCNC1=O
InChI:   InChI=1/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.68403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.078 g/mol  logS: 0.01123  SlogP: -0.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171082  Sterimol/B1: 2.00626  Sterimol/B2: 2.38063  Sterimol/B3: 2.38149
  Sterimol/B4: 4.03042  Sterimol/L: 7.24655 
 
 Surface and Volume Properties
  Accessible surface: 229.008  Positive charged surface: 171.986  Negative charged surface: 57.0219  Volume: 77.125
  Hydrophobic surface: 117.244  Hydrophilic surface: 111.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.