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CHEMDIV-ZINC04880702

 MMsINC code: MMs00960184
Type: Neutral
Formula: C17H12Cl2N2O3
SMILES:   Clc1ccc(Cl)cc1NC(=O)c1noc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H12Cl2N2O3/c1-23-12-5-2-10(3-6-12)16-9-15(21-24-16)17(22)20-14-8-11(18)4-7-13(14)19/h2-9H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2195 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: 0.00649249  Sterimol/B1: 2.67332  Sterimol/B2: 3.06354  Sterimol/B3: 4.14275
  Sterimol/B4: 5.90629  Sterimol/L: 19.5497 
 
 Surface and Volume Properties
  Accessible surface: 593.817  Positive charged surface: 274.673  Negative charged surface: 319.145  Volume: 307.125
  Hydrophobic surface: 515.812  Hydrophilic surface: 78.005
 
 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.