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PUBCHEM-ZINC06854860

 MMsINC code: MMs03874534
Type: Neutral
Formula: C6H7ClN2O4
SMILES:   Clc1c(onc1O)CC(N)C(O)=O
InChI:   InChI=1/C6H7ClN2O4/c7-4-3(13-9-5(4)10)1-2(8)6(11)12/h2H,1,8H2,(H,9,10)(H,11,12)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=50.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.585 g/mol  logS: -0.58998  SlogP: -0.01203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775408  Sterimol/B1: 2.3242  Sterimol/B2: 2.98546  Sterimol/B3: 3.51162
  Sterimol/B4: 4.4527  Sterimol/L: 11.9275 
 
 Surface and Volume Properties
  Accessible surface: 355.34  Positive charged surface: 169.539  Negative charged surface: 185.801  Volume: 156.875
  Hydrophobic surface: 127.385  Hydrophilic surface: 227.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03874535
PUBCHEM-ZINC06854860