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ASINEX-ZINC04820151

 MMsINC code: MMs00374787
Type: Tautomer
Formula: C20H18ClNO5
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cc(O)ccc1
InChI:   InChI=1/C20H18ClNO5/c1-27-10-9-22-17(13-3-2-4-15(23)11-13)16(19(25)20(22)26)18(24)12-5-7-14(21)8-6-12/h2-8,11,17,23-24H,9-10H2,1H3/b18-16+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.819 g/mol  logS: -4.37758  SlogP: 3.2092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182957  Sterimol/B1: 2.49808  Sterimol/B2: 3.17462  Sterimol/B3: 4.8266
  Sterimol/B4: 10.4339  Sterimol/L: 15.9719 
 
 Surface and Volume Properties
  Accessible surface: 618.353  Positive charged surface: 375.497  Negative charged surface: 242.856  Volume: 345.625
  Hydrophobic surface: 478.681  Hydrophilic surface: 139.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00374784
ASINEX-ZINC04820151