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IBS-ZINC05450723

 MMsINC code: MMs01947460
Type: Neutral
Formula: C22H24ClNO4
SMILES:   Clc1cc2c(OC(=O)C=C2CCC)c(CNCCc2ccccc2OC)c1O
InChI:   InChI=1/C22H24ClNO4/c1-3-6-15-11-20(25)28-22-16(15)12-18(23)21(26)17(22)13-24-10-9-14-7-4-5-8-19(14)27-2/h4-5,7-8,11-12,24,26H,3,6,9-10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.89 g/mol  logS: -6.12443  SlogP: 4.75537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238524  Sterimol/B1: 3.09465  Sterimol/B2: 3.11152  Sterimol/B3: 4.87253
  Sterimol/B4: 6.72228  Sterimol/L: 20.0636 
 
 Surface and Volume Properties
  Accessible surface: 699.055  Positive charged surface: 439.768  Negative charged surface: 259.287  Volume: 382.125
  Hydrophobic surface: 559.952  Hydrophilic surface: 139.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01947461
IBS-ZINC05450723