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IBS-ZINC05215450

 MMsINC code: MMs01931739
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(O)c2CN2CCN(CC2)CCO)C1=O
InChI:   InChI=1/C22H23ClN2O4/c23-16-3-1-15(2-4-16)19-14-29-22-17(21(19)28)5-6-20(27)18(22)13-25-9-7-24(8-10-25)11-12-26/h1-6,14,26-27H,7-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -4.34726  SlogP: 3.0381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124635  Sterimol/B1: 2.78502  Sterimol/B2: 4.83459  Sterimol/B3: 5.0455
  Sterimol/B4: 7.414  Sterimol/L: 16.7409 
 
 Surface and Volume Properties
  Accessible surface: 670.772  Positive charged surface: 427.916  Negative charged surface: 242.856  Volume: 376.875
  Hydrophobic surface: 537.822  Hydrophilic surface: 132.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01931740
IBS-ZINC05215450