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ENAMINE-ZINC00087704

 MMsINC code: MMs01223577
Type: Ionized
Formula: C13H11N2O4-
SMILES:   O=C1CCCC(=O)C1=NNc1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H12N2O4/c16-10-6-3-7-11(17)12(10)15-14-9-5-2-1-4-8(9)13(18)19/h1-2,4-5,14H,3,6-7H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.241 g/mol  logS: -2.54481  SlogP: 0.1401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322903  Sterimol/B1: 2.87664  Sterimol/B2: 3.61723  Sterimol/B3: 3.72834
  Sterimol/B4: 5.75788  Sterimol/L: 13.8348 
 
 Surface and Volume Properties
  Accessible surface: 460.59  Positive charged surface: 239.065  Negative charged surface: 221.525  Volume: 230.75
  Hydrophobic surface: 297.916  Hydrophilic surface: 162.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01223576
ENAMINE-ZINC00087704