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NCID-ZINC01585059

 MMsINC code: MMs02241558
Type: Neutral
Formula: C4H7NO3
SMILES:   O=C(N(O)C(=O)C)C
InChI:   InChI=1/C4H7NO3/c1-3(6)5(8)4(2)7/h8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.104 g/mol  logS: 0.03147  SlogP: -0.2294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485445  Sterimol/B1: 2.4355  Sterimol/B2: 2.51052  Sterimol/B3: 3.03575
  Sterimol/B4: 3.82406  Sterimol/L: 9.29895 
 
 Surface and Volume Properties
  Accessible surface: 278.637  Positive charged surface: 155.643  Negative charged surface: 122.994  Volume: 104.25
  Hydrophobic surface: 159.667  Hydrophilic surface: 118.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.