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NCID-ZINC00400348

 MMsINC code: MMs02216301
Type: Neutral
Formula: C14H10Cl3NO3
SMILES:   Clc1cc(OC)ccc1NC(Oc1ccc(Cl)cc1Cl)=O
InChI:   InChI=1/C14H10Cl3NO3/c1-20-9-3-4-12(10(16)7-9)18-14(19)21-13-5-2-8(15)6-11(13)17/h2-7H,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.597 g/mol  logS: -5.64937  SlogP: 5.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055609  Sterimol/B1: 3.40392  Sterimol/B2: 3.51825  Sterimol/B3: 4.18679
  Sterimol/B4: 5.54786  Sterimol/L: 17.5905 
 
 Surface and Volume Properties
  Accessible surface: 542.101  Positive charged surface: 231.619  Negative charged surface: 310.482  Volume: 276.75
  Hydrophobic surface: 494.03  Hydrophilic surface: 48.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.