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CHEMDIV-ZINC04880772

MMsINC code: MMs00960203

Type: Neutral
Formula: C17H12Cl2N2O3
SMILES:   Clc1ccc(Cl)cc1NC(=O)c1noc(c1)-c1cc(OC)ccc1
InChI:   InChI=1/C17H12Cl2N2O3/c1-23-12-4-2-3-10(7-12)16-9-15(21-24-16)17(22)20-14-8-11(18)5-6-13(14)19/h2-9H,1H3,(H,20,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.2 g/mol  logS: -6.06828  SlogP: 4.9093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00643338  Sterimol/B1: 2.67388  Sterimol/B2: 3.04709  Sterimol/B3: 4.05265
  Sterimol/B4: 5.84696  Sterimol/L: 19.3396 
 
 Surface and Volume Properties
  Accessible surface: 593.224  Positive charged surface: 273.403  Negative charged surface: 319.821  Volume: 307.375
  Hydrophobic surface: 513.099  Hydrophilic surface: 80.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.