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CHEMDIV-ZINC00037946

 MMsINC code: MMs00829543
Type: Ionized
Formula: C19H17N2O4-
SMILES:   O(C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.355 g/mol  logS: -3.95695  SlogP: 1.26747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169755  Sterimol/B1: 3.12134  Sterimol/B2: 5.10581  Sterimol/B3: 5.86817
  Sterimol/B4: 6.40103  Sterimol/L: 14.6915 
 
 Surface and Volume Properties
  Accessible surface: 567.247  Positive charged surface: 339.661  Negative charged surface: 224.97  Volume: 318.5
  Hydrophobic surface: 406.607  Hydrophilic surface: 160.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs00829542
CHEMDIV-ZINC00037946