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PUBCHEM-ZINC05117010

 MMsINC code: MMs03204635
Type: Neutral
Formula: C12H11Cl3N2O4
SMILES:   Clc1c(Cl)c2ncn(c2cc1Cl)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H11Cl3N2O4/c13-4-1-5-9(8(15)7(4)14)16-3-17(5)12-11(20)10(19)6(2-18)21-12/h1,3,6,10-12,18-20H,2H2/t6-,10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.589 g/mol  logS: -3.46605  SlogP: 1.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610554  Sterimol/B1: 2.43769  Sterimol/B2: 3.67051  Sterimol/B3: 3.72703
  Sterimol/B4: 5.54212  Sterimol/L: 14.8521 
 
 Surface and Volume Properties
  Accessible surface: 520.078  Positive charged surface: 261.89  Negative charged surface: 258.187  Volume: 268
  Hydrophobic surface: 351.083  Hydrophilic surface: 168.995
 
 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


MMs03204636
PUBCHEM-ZINC05117010