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OAKWOOD-ZINC02541364

MMsINC code: MMs02545618

Type: Neutral
Formula: C13H11ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(n(c1)C)C(O)=O
InChI:   InChI=1/C13H11ClN2O3/c1-16-7-10(6-11(16)13(18)19)15-12(17)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,15,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.695 g/mol  logS: -2.54871  SlogP: 2.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00354055  Sterimol/B1: 2.10258  Sterimol/B2: 2.43891  Sterimol/B3: 2.51281
  Sterimol/B4: 6.00152  Sterimol/L: 16.5368 
 
 Surface and Volume Properties
  Accessible surface: 488.759  Positive charged surface: 256.239  Negative charged surface: 232.52  Volume: 243.25
  Hydrophobic surface: 334.369  Hydrophilic surface: 154.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02545619
OAKWOOD-ZINC02541364