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OTAVA-ZINC01961660

 MMsINC code: MMs02573441
Type: Neutral
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)=85.7396 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: 0.0472005  Sterimol/B1: 3.57096  Sterimol/B2: 3.66599  Sterimol/B3: 3.74377
  Sterimol/B4: 8.03454  Sterimol/L: 16.3529 
 
 Surface and Volume Properties
  Accessible surface: 584.657  Positive charged surface: 313.889  Negative charged surface: 270.769  Volume: 308.75
  Hydrophobic surface: 535.665  Hydrophilic surface: 48.992
 
 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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Ions/Tautomers related molecules


MMs02573442
OTAVA-ZINC01961660