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NCID-ZINC05648402

 MMsINC code: MMs02482933
Type: Neutral
Formula: C20H11Cl3N2O4
SMILES:   Clc1ccccc1-c1noc(C)c1C=1OC(=O)/C(/N=1)=C/c1cc(Cl)cc(Cl)c1O
InChI:   InChI=1/C20H11Cl3N2O4/c1-9-16(17(25-29-9)12-4-2-3-5-13(12)22)19-24-15(20(27)28-19)7-10-6-11(21)8-14(23)18(10)26/h2-8,26H,1H3/b15-7+

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Potential Energy
Epot(MMFF94)=114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.677 g/mol  logS: -8.25285  SlogP: 5.66032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772659  Sterimol/B1: 2.30349  Sterimol/B2: 3.6237  Sterimol/B3: 3.97715
  Sterimol/B4: 10.1777  Sterimol/L: 17.1724 
 
 Surface and Volume Properties
  Accessible surface: 658.61  Positive charged surface: 243.704  Negative charged surface: 414.906  Volume: 362.5
  Hydrophobic surface: 542.292  Hydrophilic surface: 116.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.