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PUBCHEM-ZINC01529905

 MMsINC code: MMs02813143
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)=32.391 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: 0.142899  Sterimol/B1: 2.37647  Sterimol/B2: 2.85377  Sterimol/B3: 3.08762
  Sterimol/B4: 4.30397  Sterimol/L: 9.72524 
 
 Surface and Volume Properties
  Accessible surface: 290.729  Positive charged surface: 197.769  Negative charged surface: 92.9607  Volume: 112
  Hydrophobic surface: 100.967  Hydrophilic surface: 189.762
 
 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


MMs02813144
PUBCHEM-ZINC01529905