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OTAVA-ZINC01992902

 MMsINC code: MMs02579086
Type: Tautomer
Formula: C22H22ClNO3
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(OCC)cc2)/C(=N/CC2OCCC2)/C=1
InChI:   InChI=1/C22H22ClNO3/c1-2-25-17-9-10-21-19(12-17)20(24-14-18-4-3-11-26-18)13-22(27-21)15-5-7-16(23)8-6-15/h5-10,12-13,18H,2-4,11,14H2,1H3/b24-20-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.875 g/mol  logS: -6.45016  SlogP: 5.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263312  Sterimol/B1: 2.51506  Sterimol/B2: 3.20819  Sterimol/B3: 3.53341
  Sterimol/B4: 9.79034  Sterimol/L: 17.9412 
 
 Surface and Volume Properties
  Accessible surface: 653.428  Positive charged surface: 403.649  Negative charged surface: 249.778  Volume: 363.625
  Hydrophobic surface: 600.655  Hydrophilic surface: 52.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02579085
OTAVA-ZINC01992902