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PUBCHEM-ZINC03870184

 MMsINC code: MMs03079337
Type: Neutral
Formula: C5H7NO3
SMILES:   OC1CC(N=C1)C(O)=O
InChI:   InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.115 g/mol  logS: 0.13823  SlogP: -0.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13231  Sterimol/B1: 2.48158  Sterimol/B2: 2.49358  Sterimol/B3: 3.41257
  Sterimol/B4: 4.33069  Sterimol/L: 9.74038 
 
 Surface and Volume Properties
  Accessible surface: 292.961  Positive charged surface: 199.137  Negative charged surface: 93.8239  Volume: 113.75
  Hydrophobic surface: 103.169  Hydrophilic surface: 189.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03079338
PUBCHEM-ZINC03870184