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PUBCHEM-ZINC03748196

 MMsINC code: MMs03068715
Type: Neutral
Formula: C13H10N2O4
SMILES:   o1c2c(cc1-c1n[nH]c(c1)C(O)=O)cccc2OC
InChI:   InChI=1/C13H10N2O4/c1-18-10-4-2-3-7-5-11(19-12(7)10)8-6-9(13(16)17)15-14-8/h2-6H,1H3,(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.233 g/mol  logS: -3.80293  SlogP: 2.5297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00371937  Sterimol/B1: 2.37165  Sterimol/B2: 2.37872  Sterimol/B3: 2.57087
  Sterimol/B4: 7.2957  Sterimol/L: 14.9736 
 
 Surface and Volume Properties
  Accessible surface: 476.222  Positive charged surface: 293.091  Negative charged surface: 176.914  Volume: 228
  Hydrophobic surface: 289.051  Hydrophilic surface: 187.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03068716
PUBCHEM-ZINC03748196