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CHEMBRIDGE-ZINC04819183

MMsINC code: MMs00791193

Type: Neutral
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)=123.831 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: 0.116212  Sterimol/B1: 2.52884  Sterimol/B2: 3.16598  Sterimol/B3: 6.40147
  Sterimol/B4: 7.84575  Sterimol/L: 17.0733 
 
 Surface and Volume Properties
  Accessible surface: 588.938  Positive charged surface: 360.28  Negative charged surface: 228.658  Volume: 313.75
  Hydrophobic surface: 543.131  Hydrophilic surface: 45.807
 
 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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Ions/Tautomers related molecules


MMs00791194
CHEMBRIDGE-ZINC04819183