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NCID-ZINC01611325

 MMsINC code: MMs02262012
Type: Neutral
Formula: C3H7NO2
SMILES:   O(NC(=O)C)C
InChI:   InChI=1/C3H7NO2/c1-3(5)4-6-2/h1-2H3,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.094 g/mol  logS: -0.02503  SlogP: -0.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513512  Sterimol/B1: 2.11459  Sterimol/B2: 2.37482  Sterimol/B3: 2.37555
  Sterimol/B4: 3.7756  Sterimol/L: 9.54971 
 
 Surface and Volume Properties
  Accessible surface: 257.477  Positive charged surface: 185.575  Negative charged surface: 71.9014  Volume: 86
  Hydrophobic surface: 181.235  Hydrophilic surface: 76.242
 
 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.