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CHEMDIV-ZINC00037947

 MMsINC code: MMs00829545
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1848 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: 0.0822853  Sterimol/B1: 3.17141  Sterimol/B2: 4.27926  Sterimol/B3: 4.58479
  Sterimol/B4: 6.72673  Sterimol/L: 17.2489 
 
 Surface and Volume Properties
  Accessible surface: 582.602  Positive charged surface: 338.153  Negative charged surface: 241.304  Volume: 319.5
  Hydrophobic surface: 427.053  Hydrophilic surface: 155.549
 
 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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Parent related molecule:


MMs00829544
CHEMDIV-ZINC00037947