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NCID-ZINC01571058

 MMsINC code: MMs02231260
Type: Neutral
Formula: C4H7NO3
SMILES:   O(CC)C(=O)NC=O
InChI:   InChI=1/C4H7NO3/c1-2-8-4(7)5-3-6/h3H,2H2,1H3,(H,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.104 g/mol  logS: -0.45073  SlogP: -0.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350339  Sterimol/B1: 2.37475  Sterimol/B2: 2.37574  Sterimol/B3: 2.52479
  Sterimol/B4: 3.47226  Sterimol/L: 10.6979 
 
 Surface and Volume Properties
  Accessible surface: 288.054  Positive charged surface: 207.081  Negative charged surface: 80.9727  Volume: 106.375
  Hydrophobic surface: 128.42  Hydrophilic surface: 159.634
 
 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.