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NCID-ZINC01645458

 MMsINC code: MMs02286328
Type: Ionized
Formula: C16H9N2O4-
SMILES:   OC1(N2C(=Nc3c1cccc3)C(=O)c1c2cccc1)C(=O)[O-]
InChI:   InChI=1/C16H10N2O4/c19-13-9-5-1-4-8-12(9)18-14(13)17-11-7-3-2-6-10(11)16(18,22)15(20)21/h1-8,22H,(H,20,21)/p-1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.258 g/mol  logS: -4.08547  SlogP: 0.6396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034239  Sterimol/B1: 2.89599  Sterimol/B2: 4.26671  Sterimol/B3: 4.98305
  Sterimol/B4: 5.06089  Sterimol/L: 14.1849 
 
 Surface and Volume Properties
  Accessible surface: 461.629  Positive charged surface: 205.191  Negative charged surface: 256.438  Volume: 253.625
  Hydrophobic surface: 301.324  Hydrophilic surface: 160.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02286327
NCID-ZINC01645458