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IBS-ZINC02275448

 MMsINC code: MMs01821658
Type: Neutral
Formula: C20H21Cl6NO2
SMILES:   ClC12C3C(CC4C(C3)(C)C(=O)N(C3CCCCC3)C4=O)C(Cl)(C1(Cl)Cl)C(Cl
)=C2Cl
InChI:   InChI=1/C20H21Cl6NO2/c1-17-8-12-10(18(23)13(21)14(22)19(12,24)20(18,25)26)7-11(17)15(28)27(16(17)29)9-5-3-2-4-6-9/h9-12H,2-8H2,1H3/t10-,11+,12+,17+,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=169.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.111 g/mol  logS: -7.66642  SlogP: 7.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109221  Sterimol/B1: 2.14671  Sterimol/B2: 4.32489  Sterimol/B3: 4.73324
  Sterimol/B4: 8.32892  Sterimol/L: 15.9668 
 
 Surface and Volume Properties
  Accessible surface: 620.963  Positive charged surface: 243.322  Negative charged surface: 377.641  Volume: 400
  Hydrophobic surface: 394.935  Hydrophilic surface: 226.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.