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CHEMBRIDGE-ZINC00475579

 MMsINC code: MMs00628997
Type: Neutral
Formula: C18H18ClNO2
SMILES:   Clc1cc(ccc1)\C=C\C(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C18H18ClNO2/c1-22-17-8-5-14(6-9-17)11-12-20-18(21)10-7-15-3-2-4-16(19)13-15/h2-10,13H,11-12H2,1H3,(H,20,21)/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.8 g/mol  logS: -4.65087  SlogP: 3.72067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029191  Sterimol/B1: 2.81571  Sterimol/B2: 3.11063  Sterimol/B3: 4.57855
  Sterimol/B4: 5.73697  Sterimol/L: 20.8006 
 
 Surface and Volume Properties
  Accessible surface: 610.324  Positive charged surface: 340.607  Negative charged surface: 269.717  Volume: 307.625
  Hydrophobic surface: 545.791  Hydrophilic surface: 64.533
 
 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: no related molecules available.