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ENAMINE-ZINC03284235

 MMsINC code: MMs01349688
Type: Neutral
Formula: C18H15ClN2O3
SMILES:   Clc1ccc(OCC(=O)NNC(=C)c2oc3c(c2)cccc3)cc1
InChI:   InChI=1/C18H15ClN2O3/c1-12(17-10-13-4-2-3-5-16(13)24-17)20-21-18(22)11-23-15-8-6-14(19)7-9-15/h2-10,20H,1,11H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=97.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.782 g/mol  logS: -5.96734  SlogP: 3.7567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00140739  Sterimol/B1: 2.19113  Sterimol/B2: 2.37504  Sterimol/B3: 2.37507
  Sterimol/B4: 6.78889  Sterimol/L: 21.9138 
 
 Surface and Volume Properties
  Accessible surface: 612.764  Positive charged surface: 297.686  Negative charged surface: 309.724  Volume: 314
  Hydrophobic surface: 499.108  Hydrophilic surface: 113.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.