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CHEMBLOCK-ZINC04534548

 MMsINC code: MMs00555398
Type: Neutral
Formula: C16H15ClN2O4
SMILES:   Clc1ccc(OCC(=O)N\N=C(\C)/c2cc(O)ccc2O)cc1
InChI:   InChI=1/C16H15ClN2O4/c1-10(14-8-12(20)4-7-15(14)21)18-19-16(22)9-23-13-5-2-11(17)3-6-13/h2-8,20-21H,9H2,1H3,(H,19,22)/b18-10+

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Potential Energy
Epot(MMFF94)=112.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.759 g/mol  logS: -3.93152  SlogP: 2.6704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00506609  Sterimol/B1: 1.969  Sterimol/B2: 2.30057  Sterimol/B3: 2.49755
  Sterimol/B4: 6.56242  Sterimol/L: 20.0626 
 
 Surface and Volume Properties
  Accessible surface: 579.856  Positive charged surface: 311.976  Negative charged surface: 267.879  Volume: 297.25
  Hydrophobic surface: 428.794  Hydrophilic surface: 151.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.