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CHEMDIV-ZINC03906676

MMsINC code: MMs00919242

Type: Neutral
Formula: C18H15ClN2O4
SMILES:   Clc1cc(NC(=O)Cc2c3c([nH]c2C(O)=O)cccc3)ccc1OC
InChI:   InChI=1/C18H15ClN2O4/c1-25-15-7-6-10(8-13(15)19)20-16(22)9-12-11-4-2-3-5-14(11)21-17(12)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.781 g/mol  logS: -4.61323  SlogP: 3.70927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134615  Sterimol/B1: 2.25205  Sterimol/B2: 5.55136  Sterimol/B3: 5.84035
  Sterimol/B4: 5.93215  Sterimol/L: 15.9091 
 
 Surface and Volume Properties
  Accessible surface: 589.625  Positive charged surface: 337.457  Negative charged surface: 248.704  Volume: 314.125
  Hydrophobic surface: 439.697  Hydrophilic surface: 149.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00919243
CHEMDIV-ZINC03906676