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ASINEX-ZINC00801093

 MMsINC code: MMs00170214
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1cc(C(NC(=O)CCC)c2cc(OC)c(OC)cc2)c(O)c2ncccc12
InChI:   InChI=1/C22H23ClN2O4/c1-4-6-19(26)25-20(13-8-9-17(28-2)18(11-13)29-3)15-12-16(23)14-7-5-10-24-21(14)22(15)27/h5,7-12,20,27H,4,6H2,1-3H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -5.0849  SlogP: 4.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275345  Sterimol/B1: 2.50101  Sterimol/B2: 5.05434  Sterimol/B3: 5.37198
  Sterimol/B4: 11.6648  Sterimol/L: 15.7849 
 
 Surface and Volume Properties
  Accessible surface: 692.713  Positive charged surface: 473.609  Negative charged surface: 213.411  Volume: 387.75
  Hydrophobic surface: 575.66  Hydrophilic surface: 117.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.