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PUBCHEM-ZINC05893037

 MMsINC code: MMs03432633
Type: Neutral
Formula: C13H14Cl2N2O4
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3O)c(nc2cc1Cl)C
InChI:   InChI=1/C13H14Cl2N2O4/c1-5-16-8-2-6(14)7(15)3-9(8)17(5)13-12(20)11(19)10(4-18)21-13/h2-3,10-13,18-20H,4H2,1H3/t10-,11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=84.0166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.171 g/mol  logS: -2.72405  SlogP: 1.35852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104434  Sterimol/B1: 2.22162  Sterimol/B2: 3.06753  Sterimol/B3: 4.30138
  Sterimol/B4: 7.15053  Sterimol/L: 14.8557 
 
 Surface and Volume Properties
  Accessible surface: 516.885  Positive charged surface: 271.288  Negative charged surface: 245.597  Volume: 273.125
  Hydrophobic surface: 344.743  Hydrophilic surface: 172.142
 
 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


MMs03432634
PUBCHEM-ZINC05893037