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NCID-ZINC05086463

 MMsINC code: MMs02439450
Type: Neutral
Formula: C12H11Cl3N2O4
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3O)c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H11Cl3N2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9+,10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.589 g/mol  logS: -4.06779  SlogP: 1.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114171  Sterimol/B1: 3.06068  Sterimol/B2: 3.28785  Sterimol/B3: 4.18756
  Sterimol/B4: 5.43003  Sterimol/L: 14.8919 
 
 Surface and Volume Properties
  Accessible surface: 507.084  Positive charged surface: 227.709  Negative charged surface: 279.375  Volume: 268.25
  Hydrophobic surface: 331.314  Hydrophilic surface: 175.77
 
 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


MMs02439451
NCID-ZINC05086463