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ENAMINE-ZINC06651551

 MMsINC code: MMs01692280
Type: Neutral
Formula: C19H15ClN2O4
SMILES:   Clc1n(nc(C)c1\C=C\C(=O)C=1C(OC(=CC=1O)C)=O)-c1ccccc1
InChI:   InChI=1/C19H15ClN2O4/c1-11-10-16(24)17(19(25)26-11)15(23)9-8-14-12(2)21-22(18(14)20)13-6-4-3-5-7-13/h3-10,24H,1-2H3/b9-8+

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Potential Energy
Epot(MMFF94)=118.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.792 g/mol  logS: -5.3539  SlogP: 3.68912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.051317  Sterimol/B1: 2.2056  Sterimol/B2: 2.52781  Sterimol/B3: 4.41947
  Sterimol/B4: 8.66843  Sterimol/L: 17.4559 
 
 Surface and Volume Properties
  Accessible surface: 605.603  Positive charged surface: 312.819  Negative charged surface: 292.784  Volume: 329.125
  Hydrophobic surface: 479.29  Hydrophilic surface: 126.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01692281
ENAMINE-ZINC06651551