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CHEMBRIDGE-ZINC00549703

 MMsINC code: MMs00631935
Type: Ionized
Formula: C16H13N2O4-
SMILES:   O=C(NNC(=O)Cc1ccccc1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C16H14N2O4/c19-14(10-11-6-2-1-3-7-11)17-18-15(20)12-8-4-5-9-13(12)16(21)22/h1-9H,10H2,(H,17,19)(H,18,20)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.29 g/mol  logS: -3.87472  SlogP: 0.05377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690132  Sterimol/B1: 2.6281  Sterimol/B2: 3.06191  Sterimol/B3: 4.89767
  Sterimol/B4: 6.18981  Sterimol/L: 15.5053 
 
 Surface and Volume Properties
  Accessible surface: 526.783  Positive charged surface: 266.785  Negative charged surface: 259.998  Volume: 270.625
  Hydrophobic surface: 374.882  Hydrophilic surface: 151.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00631934
CHEMBRIDGE-ZINC00549703