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PUBCHEM-ZINC03873418

 MMsINC code: MMs03081911
Type: Neutral
Formula: C12H12Cl2N2O4
SMILES:   Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.144 g/mol  logS: -2.73176  SlogP: 1.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060977  Sterimol/B1: 2.91431  Sterimol/B2: 2.93889  Sterimol/B3: 3.26213
  Sterimol/B4: 5.80578  Sterimol/L: 14.8844 
 
 Surface and Volume Properties
  Accessible surface: 499.794  Positive charged surface: 275.923  Negative charged surface: 223.871  Volume: 254.25
  Hydrophobic surface: 327.802  Hydrophilic surface: 171.992
 
 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


MMs03081912
PUBCHEM-ZINC03873418