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PUBCHEM-ZINC05940130

 MMsINC code: MMs03453824
Type: Neutral
Formula: C12H13ClN2O4
SMILES:   Clc1nc2c(n1C1OC(CO)C(O)C1O)cccc2
InChI:   InChI=1/C12H13ClN2O4/c13-12-14-6-3-1-2-4-7(6)15(12)11-10(18)9(17)8(5-16)19-11/h1-4,8-11,16-18H,5H2/t8-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=79.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.699 g/mol  logS: -2.59921  SlogP: 0.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932233  Sterimol/B1: 2.962  Sterimol/B2: 3.66639  Sterimol/B3: 4.16958
  Sterimol/B4: 4.64273  Sterimol/L: 13.6265 
 
 Surface and Volume Properties
  Accessible surface: 468.531  Positive charged surface: 270.523  Negative charged surface: 198.008  Volume: 238.875
  Hydrophobic surface: 283.962  Hydrophilic surface: 184.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03453825
PUBCHEM-ZINC05940130