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OTAVA-ZINC01927787

 MMsINC code: MMs02568380
Type: Neutral
Formula: C19H18ClNO
SMILES:   Clc1ccccc1C=1Oc2c(cc(cc2)C)/C(=N\C(C)C)/C=1
InChI:   InChI=1/C19H18ClNO/c1-12(2)21-17-11-19(14-6-4-5-7-16(14)20)22-18-9-8-13(3)10-15(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)=84.2221 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: 0.0898205  Sterimol/B1: 3.34285  Sterimol/B2: 3.72916  Sterimol/B3: 4.21386
  Sterimol/B4: 7.95854  Sterimol/L: 15.1402 
 
 Surface and Volume Properties
  Accessible surface: 568.542  Positive charged surface: 325.414  Negative charged surface: 243.128  Volume: 306.375
  Hydrophobic surface: 522.629  Hydrophilic surface: 45.913
 
 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


MMs02568381
OTAVA-ZINC01927787