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CHEMDIV-ZINC00201139

MMsINC code: MMs00838448

Type: Neutral
Formula: C18H15ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)Nc1c2c([nH]c1C(OCC)=O)cccc2
InChI:   InChI=1/C18H15ClN2O3/c1-2-24-18(23)16-15(13-5-3-4-6-14(13)20-16)21-17(22)11-7-9-12(19)10-8-11/h3-10,20H,2H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.5589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.782 g/mol  logS: -5.24092  SlogP: 4.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214414  Sterimol/B1: 2.53279  Sterimol/B2: 2.54863  Sterimol/B3: 2.79049
  Sterimol/B4: 10.3948  Sterimol/L: 15.9978 
 
 Surface and Volume Properties
  Accessible surface: 586.474  Positive charged surface: 309.558  Negative charged surface: 272.195  Volume: 308.125
  Hydrophobic surface: 481.647  Hydrophilic surface: 104.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.