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IBS-ZINC02247913

 MMsINC code: MMs01814658
Type: Neutral
Formula: C20H17ClN2O5
SMILES:   Clc1cc(ccc1C(O)=O)-c1oc(cc1)\C=C(/C(=O)NCC1OCCC1)\C#N
InChI:   InChI=1/C20H17ClN2O5/c21-17-9-12(3-5-16(17)20(25)26)18-6-4-14(28-18)8-13(10-22)19(24)23-11-15-2-1-7-27-15/h3-6,8-9,15H,1-2,7,11H2,(H,23,24)(H,25,26)/b13-8-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.818 g/mol  logS: -5.96925  SlogP: 3.50038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523632  Sterimol/B1: 2.98431  Sterimol/B2: 4.2812  Sterimol/B3: 5.7328
  Sterimol/B4: 7.0231  Sterimol/L: 16.9836 
 
 Surface and Volume Properties
  Accessible surface: 653.668  Positive charged surface: 377.212  Negative charged surface: 276.456  Volume: 355.625
  Hydrophobic surface: 460.255  Hydrophilic surface: 193.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01814659
IBS-ZINC02247913