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ASINEX-ZINC04820130

 MMsINC code: MMs00374716
Type: Tautomer
Formula: C21H20ClNO5
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCCOC)C(=O)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H20ClNO5/c1-28-11-3-10-23-18(14-4-2-5-16(24)12-14)17(20(26)21(23)27)19(25)13-6-8-15(22)9-7-13/h2,4-9,12,17-18,24H,3,10-11H2,1H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.846 g/mol  logS: -4.47769  SlogP: 3.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131234  Sterimol/B1: 3.63484  Sterimol/B2: 3.80299  Sterimol/B3: 4.05922
  Sterimol/B4: 7.53346  Sterimol/L: 17.0673 
 
 Surface and Volume Properties
  Accessible surface: 610.781  Positive charged surface: 369.238  Negative charged surface: 241.543  Volume: 360.875
  Hydrophobic surface: 452.106  Hydrophilic surface: 158.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00374715
ASINEX-ZINC04820130