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CHEMBRIDGE-ZINC04811275

 MMsINC code: MMs00789803
Type: Neutral
Formula: C22H21ClN2O4
SMILES:   Clc1ccc(cc1)-c1n(CC(=O)Nc2cc(OC)ccc2)c(cc1)CCC(O)=O
InChI:   InChI=1/C22H21ClN2O4/c1-29-19-4-2-3-17(13-19)24-21(26)14-25-18(10-12-22(27)28)9-11-20(25)15-5-7-16(23)8-6-15/h2-9,11,13H,10,12,14H2,1H3,(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.873 g/mol  logS: -4.9641  SlogP: 4.73937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830076  Sterimol/B1: 3.58495  Sterimol/B2: 3.97175  Sterimol/B3: 6.89783
  Sterimol/B4: 8.40355  Sterimol/L: 16.4881 
 
 Surface and Volume Properties
  Accessible surface: 675.937  Positive charged surface: 383.684  Negative charged surface: 292.253  Volume: 379.375
  Hydrophobic surface: 532.687  Hydrophilic surface: 143.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00789804
CHEMBRIDGE-ZINC04811275