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NCID-ZINC05178903

 MMsINC code: MMs02445652
Type: Neutral
Formula: C2H5NO2
SMILES:   OCNC=O
InChI:   InChI=1/C2H5NO2/c4-1-3-2-5/h1,5H,2H2,(H,3,4)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.067 g/mol  logS: 0.83765  SlogP: -1.3178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14084  Sterimol/B1: 2.07431  Sterimol/B2: 2.73851  Sterimol/B3: 2.97323
  Sterimol/B4: 3.2889  Sterimol/L: 7.78061 
 
 Surface and Volume Properties
  Accessible surface: 223.498  Positive charged surface: 168.167  Negative charged surface: 55.3303  Volume: 68.375
  Hydrophobic surface: 59.0688  Hydrophilic surface: 164.4292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.