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PUBCHEM-ZINC01439031

 MMsINC code: MMs02805767
Type: Neutral
Formula: C10H13ClN2O2
SMILES:   Clc1cc(ncc1)NC(OC(C)(C)C)=O
InChI:   InChI=1/C10H13ClN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=21.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.679 g/mol  logS: -2.43283  SlogP: 3.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683518  Sterimol/B1: 2.37869  Sterimol/B2: 3.2848  Sterimol/B3: 4.56795
  Sterimol/B4: 4.86564  Sterimol/L: 14.2738 
 
 Surface and Volume Properties
  Accessible surface: 440.254  Positive charged surface: 262.63  Negative charged surface: 177.623  Volume: 207.875
  Hydrophobic surface: 326.51  Hydrophilic surface: 113.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.