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NCID-ZINC06006732

 MMsINC code: MMs02516226
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-/m0/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: 0.0341999  Sterimol/B1: 2.89733  Sterimol/B2: 4.26511  Sterimol/B3: 4.98194
  Sterimol/B4: 5.0626  Sterimol/L: 14.1846 
 
 Surface and Volume Properties
  Accessible surface: 464.29  Positive charged surface: 205.951  Negative charged surface: 258.339  Volume: 253.625
  Hydrophobic surface: 303.14  Hydrophilic surface: 161.15
 
 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:


MMs02516225
NCID-ZINC06006732