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IBS-ZINC05071779

 MMsINC code: MMs01921249
Type: Neutral
Formula: C22H22ClNO3
SMILES:   Clc1cc2c(OC(=O)C(Cc3ccccc3)=C2C)c(CN2CCCC2)c1O
InChI:   InChI=1/C22H22ClNO3/c1-14-16-12-19(23)20(25)18(13-24-9-5-6-10-24)21(16)27-22(26)17(14)11-15-7-3-2-4-8-15/h2-4,7-8,12,25H,5-6,9-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.875 g/mol  logS: -5.73653  SlogP: 4.84297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756636  Sterimol/B1: 2.63843  Sterimol/B2: 4.38281  Sterimol/B3: 4.76682
  Sterimol/B4: 7.1426  Sterimol/L: 16.5563 
 
 Surface and Volume Properties
  Accessible surface: 614.23  Positive charged surface: 373.205  Negative charged surface: 241.025  Volume: 361
  Hydrophobic surface: 543.79  Hydrophilic surface: 70.44
 
 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


MMs01921250
IBS-ZINC05071779