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CHEMBRIDGE-ZINC02552537

 MMsINC code: MMs00712256
Type: Neutral
Formula: C11H9ClN2O3
SMILES:   Clc1ccc(cc1)-c1nc(on1)C(OCC)=O
InChI:   InChI=1/C11H9ClN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.657 g/mol  logS: -4.62696  SlogP: 2.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00690022  Sterimol/B1: 2.37551  Sterimol/B2: 2.37706  Sterimol/B3: 3.23009
  Sterimol/B4: 4.30856  Sterimol/L: 17.3768 
 
 Surface and Volume Properties
  Accessible surface: 467.935  Positive charged surface: 228.828  Negative charged surface: 239.108  Volume: 217.375
  Hydrophobic surface: 340.674  Hydrophilic surface: 127.261
 
 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.