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ASINEX-ZINC04713397

 MMsINC code: MMs00362891
Type: Neutral
Formula: C19H11NO4
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.3 g/mol  logS: -5.60587  SlogP: 3.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400787  Sterimol/B1: 3.32344  Sterimol/B2: 3.34379  Sterimol/B3: 4.26493
  Sterimol/B4: 5.54382  Sterimol/L: 16.2234 
 
 Surface and Volume Properties
  Accessible surface: 510.573  Positive charged surface: 260.461  Negative charged surface: 239.334  Volume: 281
  Hydrophobic surface: 365.638  Hydrophilic surface: 144.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00362892
ASINEX-ZINC04713397