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CHEMDIV-ZINC03907887

 MMsINC code: MMs00919897
Type: Neutral
Formula: C18H15ClN2O4
SMILES:   Clc1cc(NC(=O)c2noc(c2)-c2ccc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C18H15ClN2O4/c1-23-13-6-3-11(4-7-13)17-10-15(21-25-17)18(22)20-14-9-12(19)5-8-16(14)24-2/h3-10H,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.781 g/mol  logS: -5.38437  SlogP: 4.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126785  Sterimol/B1: 2.59244  Sterimol/B2: 3.2031  Sterimol/B3: 5.32635
  Sterimol/B4: 5.75463  Sterimol/L: 19.4951 
 
 Surface and Volume Properties
  Accessible surface: 617.227  Positive charged surface: 354.703  Negative charged surface: 262.524  Volume: 317.75
  Hydrophobic surface: 525.355  Hydrophilic surface: 91.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.