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ASINEX-ZINC04713397

 MMsINC code: MMs00362892
Type: Ionized
Formula: C19H10NO4-
SMILES:   O=C1N(C(=O)c2c3c1ccc(c3ccc2)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C19H11NO4/c21-17-14-8-4-7-12-13(19(23)24)9-10-15(16(12)14)18(22)20(17)11-5-2-1-3-6-11/h1-10H,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.292 g/mol  logS: -5.86632  SlogP: 2.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162308  Sterimol/B1: 2.62132  Sterimol/B2: 2.64267  Sterimol/B3: 4.47769
  Sterimol/B4: 5.34325  Sterimol/L: 15.778 
 
 Surface and Volume Properties
  Accessible surface: 507.446  Positive charged surface: 225.093  Negative charged surface: 271.282  Volume: 280.375
  Hydrophobic surface: 367.863  Hydrophilic surface: 139.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00362891
ASINEX-ZINC04713397