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ASINEX-ZINC01782148

 MMsINC code: MMs00257313
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1ccc(OCC(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)cc1
InChI:   InChI=1/C19H17ClN2O4/c20-13-5-7-14(8-6-13)26-11-18(23)22-17(19(24)25)9-12-10-21-16-4-2-1-3-15(12)16/h1-8,10,17,21H,9,11H2,(H,22,23)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -4.45723  SlogP: 3.01217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104916  Sterimol/B1: 2.30103  Sterimol/B2: 3.45398  Sterimol/B3: 5.08023
  Sterimol/B4: 9.31399  Sterimol/L: 16.0336 
 
 Surface and Volume Properties
  Accessible surface: 617.326  Positive charged surface: 314.011  Negative charged surface: 300.519  Volume: 332.5
  Hydrophobic surface: 446.533  Hydrophilic surface: 170.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00257314
ASINEX-ZINC01782148