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ENAMINE-ZINC03216342

 MMsINC code: MMs01310261
Type: Neutral
Formula: C17H17ClN2O5
SMILES:   Clc1cc(NC(=O)COC(=O)c2cccnc2OCC)ccc1OC
InChI:   InChI=1/C17H17ClN2O5/c1-3-24-16-12(5-4-8-19-16)17(22)25-10-15(21)20-11-6-7-14(23-2)13(18)9-11/h4-9H,3,10H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.785 g/mol  logS: -3.97842  SlogP: 2.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120566  Sterimol/B1: 2.39951  Sterimol/B2: 2.50787  Sterimol/B3: 3.68999
  Sterimol/B4: 7.99719  Sterimol/L: 19.8885 
 
 Surface and Volume Properties
  Accessible surface: 639.224  Positive charged surface: 425.004  Negative charged surface: 214.219  Volume: 325
  Hydrophobic surface: 517.018  Hydrophilic surface: 122.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.