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OAKWOOD-ZINC02578464

 MMsINC code: MMs02546817
Type: Neutral
Formula: C13H13ClN2O3
SMILES:   Clc1ccc(OCc2oc(cc2)C(=O)NN)cc1C
InChI:   InChI=1/C13H13ClN2O3/c1-8-6-9(2-4-11(8)14)18-7-10-3-5-12(19-10)13(17)16-15/h2-6H,7,15H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=81.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.711 g/mol  logS: -4.23446  SlogP: 2.69032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775724  Sterimol/B1: 2.48045  Sterimol/B2: 2.52486  Sterimol/B3: 4.87415
  Sterimol/B4: 5.69929  Sterimol/L: 16.6373 
 
 Surface and Volume Properties
  Accessible surface: 517.756  Positive charged surface: 278.903  Negative charged surface: 238.853  Volume: 250.5
  Hydrophobic surface: 362.79  Hydrophilic surface: 154.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.