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NCID-ZINC01482803

 MMsINC code: MMs02218689
Type: Neutral
Formula: C3H7NO2
SMILES:   O=C(N(O)C)C
InChI:   InChI=1/C3H7NO2/c1-3(5)4(2)6/h6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.094 g/mol  logS: 0.42614  SlogP: -0.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790407  Sterimol/B1: 2.51205  Sterimol/B2: 2.51343  Sterimol/B3: 3.37207
  Sterimol/B4: 3.56796  Sterimol/L: 8.16461 
 
 Surface and Volume Properties
  Accessible surface: 252.034  Positive charged surface: 179.918  Negative charged surface: 72.1162  Volume: 87.25
  Hydrophobic surface: 162.345  Hydrophilic surface: 89.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.