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OTAVA-ZINC01961660

 MMsINC code: MMs02573442
Type: Tautomer
Formula: C19H18ClNO
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(cc2)C)/C(=N/C(C)C)/C=1
InChI:   InChI=1/C19H18ClNO/c1-12(2)21-17-11-19(14-5-7-15(20)8-6-14)22-18-9-4-13(3)10-16(17)18/h4-12H,1-3H3/b21-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.812 g/mol  logS: -6.50589  SlogP: 5.27942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313167  Sterimol/B1: 3.03664  Sterimol/B2: 3.323  Sterimol/B3: 3.32393
  Sterimol/B4: 7.77756  Sterimol/L: 16.0804 
 
 Surface and Volume Properties
  Accessible surface: 564.936  Positive charged surface: 299.653  Negative charged surface: 265.283  Volume: 303.75
  Hydrophobic surface: 513.06  Hydrophilic surface: 51.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02573441
OTAVA-ZINC01961660