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PUBCHEM-ZINC00999230

 MMsINC code: MMs02753097
Type: Neutral
Formula: C17H19ClN2O4
SMILES:   Clc1cc(C(C)C)c(OCC(=O)NNC(=O)c2occc2)cc1C
InChI:   InChI=1/C17H19ClN2O4/c1-10(2)12-8-13(18)11(3)7-15(12)24-9-16(21)19-20-17(22)14-5-4-6-23-14/h4-8,10H,9H2,1-3H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=88.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.802 g/mol  logS: -5.49746  SlogP: 3.20482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232842  Sterimol/B1: 1.99144  Sterimol/B2: 3.62356  Sterimol/B3: 3.62506
  Sterimol/B4: 8.88579  Sterimol/L: 19.477 
 
 Surface and Volume Properties
  Accessible surface: 624.949  Positive charged surface: 337.965  Negative charged surface: 286.984  Volume: 323.75
  Hydrophobic surface: 461.967  Hydrophilic surface: 162.982
 
 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.