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CHEMDIV-ZINC04880704

 MMsINC code: MMs00960185
Type: Neutral
Formula: C17H12Cl2N2O3
SMILES:   Clc1cccc(Cl)c1NC(=O)c1noc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H12Cl2N2O3/c1-23-11-7-5-10(6-8-11)15-9-14(21-24-15)17(22)20-16-12(18)3-2-4-13(16)19/h2-9H,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.618 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: 0.0344353  Sterimol/B1: 2.06335  Sterimol/B2: 4.64562  Sterimol/B3: 4.84474
  Sterimol/B4: 5.47114  Sterimol/L: 19.5511 
 
 Surface and Volume Properties
  Accessible surface: 585.98  Positive charged surface: 273.861  Negative charged surface: 312.119  Volume: 306.875
  Hydrophobic surface: 511.314  Hydrophilic surface: 74.666
 
 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.