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PUBCHEM-ZINC05940130

 MMsINC code: MMs03453825
Type: Ionized
Formula: C12H12ClN2O4-
SMILES:   Clc1nc2c(n1C1OC(CO)C(O)C1[O-])cccc2
InChI:   InChI=1/C12H12ClN2O4/c13-12-14-6-3-1-2-4-7(6)15(12)11-10(18)9(17)8(5-16)19-11/h1-4,8-11,16-17H,5H2/q-1/t8-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.691 g/mol  logS: -2.67073  SlogP: 0.8349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709894  Sterimol/B1: 2.88484  Sterimol/B2: 3.82125  Sterimol/B3: 4.27395
  Sterimol/B4: 4.83138  Sterimol/L: 13.5302 
 
 Surface and Volume Properties
  Accessible surface: 440.891  Positive charged surface: 220.755  Negative charged surface: 220.136  Volume: 236.5
  Hydrophobic surface: 293.669  Hydrophilic surface: 147.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03453824
PUBCHEM-ZINC05940130