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NCID-ZINC05371120

 MMsINC code: MMs02455899
Type: Neutral
Formula: C6H9ClN2O3
SMILES:   ClC1=NOC(C1)(C(N)C(O)=O)C
InChI:   InChI=1/C6H9ClN2O3/c1-6(4(8)5(10)11)2-3(7)9-12-6/h4H,2,8H2,1H3,(H,10,11)/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=47.6979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.602 g/mol  logS: -1.01585  SlogP: 0.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207546  Sterimol/B1: 2.02849  Sterimol/B2: 2.81973  Sterimol/B3: 3.76562
  Sterimol/B4: 5.74017  Sterimol/L: 11.2448 
 
 Surface and Volume Properties
  Accessible surface: 348.029  Positive charged surface: 168.68  Negative charged surface: 179.35  Volume: 157.75
  Hydrophobic surface: 84.9628  Hydrophilic surface: 263.0662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02455900
NCID-ZINC05371120