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OTAVA-ZINC01992908

 MMsINC code: MMs02579091
Type: Tautomer
Formula: C20H20ClNO3
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(OCC)cc2)/C(=N/CCOC)/C=1
InChI:   InChI=1/C20H20ClNO3/c1-3-24-16-8-9-19-17(12-16)18(22-10-11-23-2)13-20(25-19)14-4-6-15(21)7-5-14/h4-9,12-13H,3,10-11H2,1-2H3/b22-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.837 g/mol  logS: -5.89778  SlogP: 4.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300958  Sterimol/B1: 2.45831  Sterimol/B2: 3.45859  Sterimol/B3: 3.51699
  Sterimol/B4: 9.63108  Sterimol/L: 18.3092 
 
 Surface and Volume Properties
  Accessible surface: 635.012  Positive charged surface: 404.164  Negative charged surface: 230.848  Volume: 338
  Hydrophobic surface: 581.43  Hydrophilic surface: 53.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02579090
OTAVA-ZINC01992908