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IBS-ZINC00294013

 MMsINC code: MMs01734506
Type: Neutral
Formula: C18H20ClNO2
SMILES:   Clc1cc(ccc1)CN1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C18H20ClNO2/c1-21-17-9-14-6-7-20(12-15(14)10-18(17)22-2)11-13-4-3-5-16(19)8-13/h3-5,8-10H,6-7,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.816 g/mol  logS: -4.04315  SlogP: 4.44827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950453  Sterimol/B1: 3.19564  Sterimol/B2: 4.10834  Sterimol/B3: 4.38951
  Sterimol/B4: 6.96127  Sterimol/L: 15.1898 
 
 Surface and Volume Properties
  Accessible surface: 571.152  Positive charged surface: 388.724  Negative charged surface: 182.429  Volume: 308.5
  Hydrophobic surface: 544.619  Hydrophilic surface: 26.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01734507
IBS-ZINC00294013