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MAYBRIDGE-ZINC00150132

 MMsINC code: MMs02141512
Type: Neutral
Formula: C13H13ClN2O3
SMILES:   Clc1ccc(cc1)-c1nc(on1)CCC(OCC)=O
InChI:   InChI=1/C13H13ClN2O3/c1-2-18-12(17)8-7-11-15-13(16-19-11)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.711 g/mol  logS: -4.57035  SlogP: 2.88567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0350296  Sterimol/B1: 2.3909  Sterimol/B2: 3.158  Sterimol/B3: 4.29435
  Sterimol/B4: 4.92183  Sterimol/L: 18.9038 
 
 Surface and Volume Properties
  Accessible surface: 527.806  Positive charged surface: 290.681  Negative charged surface: 237.125  Volume: 251.25
  Hydrophobic surface: 414.622  Hydrophilic surface: 113.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.