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PUBCHEM-ZINC04998804

 MMsINC code: MMs03188462
Type: Neutral
Formula: C18H18ClNO2
SMILES:   Clc1ccc(cc1)C(=O)\C=C(\Nc1cc(OCC)ccc1)/C
InChI:   InChI=1/C18H18ClNO2/c1-3-22-17-6-4-5-16(12-17)20-13(2)11-18(21)14-7-9-15(19)10-8-14/h4-12,20H,3H2,1-2H3/b13-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.8 g/mol  logS: -4.9712  SlogP: 4.9373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437057  Sterimol/B1: 2.80993  Sterimol/B2: 3.22156  Sterimol/B3: 4.36058
  Sterimol/B4: 6.90785  Sterimol/L: 19.1563 
 
 Surface and Volume Properties
  Accessible surface: 580.279  Positive charged surface: 317.443  Negative charged surface: 262.836  Volume: 304.625
  Hydrophobic surface: 514.974  Hydrophilic surface: 65.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03188463
PUBCHEM-ZINC04998804