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NCID-ZINC01632129

 MMsINC code: MMs02276817
Type: Ionized
Formula: C15H13N2O4-
SMILES:   O1C(=N\C(=C/N2CCCC2C(=O)[O-])\C1=O)c1ccccc1
InChI:   InChI=1/C15H14N2O4/c18-14(19)12-7-4-8-17(12)9-11-15(20)21-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H,18,19)/p-1/b11-9+/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.279 g/mol  logS: -3.76242  SlogP: 0.0457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332429  Sterimol/B1: 3.25579  Sterimol/B2: 3.499  Sterimol/B3: 3.6301
  Sterimol/B4: 4.70957  Sterimol/L: 16.0494 
 
 Surface and Volume Properties
  Accessible surface: 496.613  Positive charged surface: 288.591  Negative charged surface: 208.022  Volume: 259.125
  Hydrophobic surface: 355.487  Hydrophilic surface: 141.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02276816
NCID-ZINC01632129