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NCID-ZINC01706929

 MMsINC code: MMs02335336
Type: Neutral
Formula: C3H7NO2
SMILES:   O(C(=O)NC)C
InChI:   InChI=1/C3H7NO2/c1-4-3(5)6-2/h1-2H3,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.094 g/mol  logS: 0.16007  SlogP: -0.0278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051983  Sterimol/B1: 2.37498  Sterimol/B2: 2.37512  Sterimol/B3: 2.78147
  Sterimol/B4: 3.0703  Sterimol/L: 9.47982 
 
 Surface and Volume Properties
  Accessible surface: 254.228  Positive charged surface: 218.393  Negative charged surface: 35.8345  Volume: 86.75
  Hydrophobic surface: 178.194  Hydrophilic surface: 76.034
 
 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.