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PUBCHEM-ZINC05116887

 MMsINC code: MMs03204540
Type: Neutral
Formula: C6H7ClN2O2
SMILES:   ClC(Cc1[nH]cnc1)C(O)=O
InChI:   InChI=1/C6H7ClN2O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=17.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.587 g/mol  logS: -0.93817  SlogP: 1.06407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948246  Sterimol/B1: 2.53053  Sterimol/B2: 2.85416  Sterimol/B3: 3.40832
  Sterimol/B4: 4.40364  Sterimol/L: 11.1914 
 
 Surface and Volume Properties
  Accessible surface: 338.626  Positive charged surface: 210.078  Negative charged surface: 128.548  Volume: 146.125
  Hydrophobic surface: 141.922  Hydrophilic surface: 196.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.