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ASINEX-ZINC01786728

 MMsINC code: MMs00257458
Type: Neutral
Formula: C19H16Cl2N2O4
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C19H16Cl2N2O4/c20-12-5-6-17(14(21)8-12)27-10-18(24)23-16(19(25)26)7-11-9-22-15-4-2-1-3-13(11)15/h1-6,8-9,16,22H,7,10H2,(H,23,24)(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.253 g/mol  logS: -5.19152  SlogP: 3.66557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114405  Sterimol/B1: 3.68486  Sterimol/B2: 4.12627  Sterimol/B3: 5.85123
  Sterimol/B4: 7.81977  Sterimol/L: 17.4881 
 
 Surface and Volume Properties
  Accessible surface: 656.855  Positive charged surface: 304.602  Negative charged surface: 348.36  Volume: 349.5
  Hydrophobic surface: 493.216  Hydrophilic surface: 163.639
 
 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


MMs00257459
ASINEX-ZINC01786728