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NCID-ZINC05607210

 MMsINC code: MMs02479929
Type: Neutral
Formula: C12H7Cl6NO4
SMILES:   ClC12C(Cl)(C3(Cl)C=CC1(Cl)C3(Cl)Cl)C(=O)N(CCC(O)=O)C2=O
InChI:   InChI=1/C12H7Cl6NO4/c13-8-2-3-9(14,12(8,17)18)11(16)7(23)19(4-1-5(20)21)6(22)10(8,11)15/h2-3H,1,4H2,(H,20,21)/t8-,9+,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=395.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.909 g/mol  logS: -5.52217  SlogP: 4.5971  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150088  Sterimol/B1: 2.50925  Sterimol/B2: 4.68549  Sterimol/B3: 4.93692
  Sterimol/B4: 6.41267  Sterimol/L: 14.7615 
 
 Surface and Volume Properties
  Accessible surface: 505.576  Positive charged surface: 146.945  Negative charged surface: 358.631  Volume: 290.75
  Hydrophobic surface: 95.3719  Hydrophilic surface: 410.2041
 
 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


MMs02479930
NCID-ZINC05607210