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MAYBRIDGE-ZINC00104392

 MMsINC code: MMs02132283
Type: Neutral
Formula: C9H9ClN2O
SMILES:   Clc1cc2nc([nH]c2cc1)C(O)C
InChI:   InChI=1/C9H9ClN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-5,13H,1H3,(H,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=19.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.637 g/mol  logS: -2.46892  SlogP: 2.3651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648275  Sterimol/B1: 2.45064  Sterimol/B2: 3.56678  Sterimol/B3: 4.16556
  Sterimol/B4: 4.31874  Sterimol/L: 12.5374 
 
 Surface and Volume Properties
  Accessible surface: 383.712  Positive charged surface: 201.708  Negative charged surface: 182.004  Volume: 175.375
  Hydrophobic surface: 273.667  Hydrophilic surface: 110.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.