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PUBCHEM-ZINC03828492

 MMsINC code: MMs03077357
Type: Neutral
Formula: C12H11Cl3N2O3
SMILES:   Clc1cc2n(C3OC(C)C(O)C3O)c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H11Cl3N2O3/c1-4-9(18)10(19)11(20-4)17-8-3-6(14)5(13)2-7(8)16-12(17)15/h2-4,9-11,18-19H,1H3/t4-,9+,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=88.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.59 g/mol  logS: -4.59754  SlogP: 2.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733306  Sterimol/B1: 2.83934  Sterimol/B2: 3.03728  Sterimol/B3: 3.58648
  Sterimol/B4: 8.48779  Sterimol/L: 12.8995 
 
 Surface and Volume Properties
  Accessible surface: 479.257  Positive charged surface: 197.503  Negative charged surface: 281.754  Volume: 261
  Hydrophobic surface: 336.957  Hydrophilic surface: 142.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03077358
PUBCHEM-ZINC03828492