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PUBCHEM-ZINC03581100

 MMsINC code: MMs03016951
Type: Neutral
Formula: C9H10N2O4
SMILES:   Oc1cc(cc(N)c1NC(=O)C)C(O)=O
InChI:   InChI=1/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.92266  SlogP: 0.631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432966  Sterimol/B1: 2.87259  Sterimol/B2: 2.93963  Sterimol/B3: 3.7605
  Sterimol/B4: 4.96358  Sterimol/L: 12.806 
 
 Surface and Volume Properties
  Accessible surface: 399.01  Positive charged surface: 249.813  Negative charged surface: 149.197  Volume: 182.875
  Hydrophobic surface: 162.798  Hydrophilic surface: 236.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03016952
PUBCHEM-ZINC03581100