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CHEMDIV-ZINC00084613

 MMsINC code: MMs00831506
Type: Neutral
Formula: C19H14N2O4
SMILES:   O=C1N(C(Cc2c3c([nH]c2)cccc3)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C19H14N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-8,10,16,20H,9H2,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.331 g/mol  logS: -4.04984  SlogP: 2.45977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208398  Sterimol/B1: 2.32302  Sterimol/B2: 3.89529  Sterimol/B3: 5.51684
  Sterimol/B4: 8.10818  Sterimol/L: 12.2124 
 
 Surface and Volume Properties
  Accessible surface: 513.223  Positive charged surface: 278.993  Negative charged surface: 231.433  Volume: 298.375
  Hydrophobic surface: 332.428  Hydrophilic surface: 180.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00831507
CHEMDIV-ZINC00084613