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ENAMINE-ZINC06084050

 MMsINC code: MMs01653938
Type: Neutral
Formula: C16H17N3O6
SMILES:   o1nc(C)c(COC(=O)CNC(=O)c2cc(C)c([N+](=O)[O-])cc2)c1C
InChI:   InChI=1/C16H17N3O6/c1-9-6-12(4-5-14(9)19(22)23)16(21)17-7-15(20)24-8-13-10(2)18-25-11(13)3/h4-6H,7-8H2,1-3H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.327 g/mol  logS: -3.93091  SlogP: 2.24766  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0598174  Sterimol/B1: 2.65305  Sterimol/B2: 4.4967  Sterimol/B3: 4.63899
  Sterimol/B4: 5.64689  Sterimol/L: 18.8949 
 
 Surface and Volume Properties
  Accessible surface: 609.775  Positive charged surface: 313.306  Negative charged surface: 296.468  Volume: 307.875
  Hydrophobic surface: 418.172  Hydrophilic surface: 191.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.