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AURORAFEINCHEMIE-ZINC02616302

 MMsINC code: MMs00455151
Type: Neutral
Formula: C16H17N3O5
SMILES:   o1nc(NC(=O)COC(=O)C(NC(=O)c2ccccc2)C)cc1C
InChI:   InChI=1/C16H17N3O5/c1-10-8-13(19-24-10)18-14(20)9-23-16(22)11(2)17-15(21)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,17,21)(H,18,19,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=73.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.328 g/mol  logS: -3.53382  SlogP: 1.28322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171664  Sterimol/B1: 2.62352  Sterimol/B2: 2.62476  Sterimol/B3: 3.93512
  Sterimol/B4: 5.17539  Sterimol/L: 20.9288 
 
 Surface and Volume Properties
  Accessible surface: 602.871  Positive charged surface: 338.091  Negative charged surface: 264.78  Volume: 300.5
  Hydrophobic surface: 425.942  Hydrophilic surface: 176.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.