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CHEMBRIDGE-ZINC04819675

 MMsINC code: MMs00791694
Type: Neutral
Formula: C16H14ClNO5
SMILES:   Clc1ccccc1OCC(=O)Nc1ccc(OCC(O)=O)cc1
InChI:   InChI=1/C16H14ClNO5/c17-13-3-1-2-4-14(13)23-9-15(19)18-11-5-7-12(8-6-11)22-10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=97.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.743 g/mol  logS: -4.2122  SlogP: 2.8209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116989  Sterimol/B1: 2.65963  Sterimol/B2: 2.79317  Sterimol/B3: 2.8805
  Sterimol/B4: 6.22252  Sterimol/L: 20.6981 
 
 Surface and Volume Properties
  Accessible surface: 586.517  Positive charged surface: 310.697  Negative charged surface: 275.821  Volume: 292.875
  Hydrophobic surface: 426.098  Hydrophilic surface: 160.419
 
 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


MMs00791695
CHEMBRIDGE-ZINC04819675