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CHEMBRIDGE-ZINC04819183

 MMsINC code: MMs00791194
Type: Tautomer
Formula: C18H18ClNO3
SMILES:   Clc1ccc(cc1)C(=O)\C=C(/Nc1cc(OC)ccc1OC)\C
InChI:   InChI=1/C18H18ClNO3/c1-12(10-17(21)13-4-6-14(19)7-5-13)20-16-11-15(22-2)8-9-18(16)23-3/h4-11,20H,1-3H3/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.799 g/mol  logS: -4.69437  SlogP: 4.5558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0926294  Sterimol/B1: 2.28627  Sterimol/B2: 5.38718  Sterimol/B3: 6.39638
  Sterimol/B4: 6.4433  Sterimol/L: 16.3879 
 
 Surface and Volume Properties
  Accessible surface: 592.367  Positive charged surface: 362.722  Negative charged surface: 229.645  Volume: 312.25
  Hydrophobic surface: 539.118  Hydrophilic surface: 53.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00791193
CHEMBRIDGE-ZINC04819183