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PUBCHEM-ZINC01008865

 MMsINC code: MMs02755824
Type: Neutral
Formula: C18H16Cl2N2O2
SMILES:   Clc1ccc(Cl)cc1C1=NN(C(=O)C)C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C18H16Cl2N2O2/c1-11(23)22-18(12-3-6-14(24-2)7-4-12)10-17(21-22)15-9-13(19)5-8-16(15)20/h3-9,18H,10H2,1-2H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.244 g/mol  logS: -5.28804  SlogP: 4.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159244  Sterimol/B1: 2.34051  Sterimol/B2: 3.24989  Sterimol/B3: 4.95457
  Sterimol/B4: 9.75803  Sterimol/L: 15.6906 
 
 Surface and Volume Properties
  Accessible surface: 581.122  Positive charged surface: 313.108  Negative charged surface: 268.013  Volume: 323.25
  Hydrophobic surface: 533.633  Hydrophilic surface: 47.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.