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IBS-ZINC06760397

 MMsINC code: MMs01970922
Type: Neutral
Formula: C13H13ClN2O3
SMILES:   Clc1cc2N(CCC(=O)NCC=C)C(Oc2cc1)=O
InChI:   InChI=1/C13H13ClN2O3/c1-2-6-15-12(17)5-7-16-10-8-9(14)3-4-11(10)19-13(16)18/h2-4,8H,1,5-7H2,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.711 g/mol  logS: -3.34138  SlogP: 2.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507771  Sterimol/B1: 2.23199  Sterimol/B2: 4.23626  Sterimol/B3: 5.27389
  Sterimol/B4: 5.37504  Sterimol/L: 16.0397 
 
 Surface and Volume Properties
  Accessible surface: 513.261  Positive charged surface: 270.216  Negative charged surface: 243.045  Volume: 249.375
  Hydrophobic surface: 337.485  Hydrophilic surface: 175.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.