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CHEMDIV-ZINC06876307

 MMsINC code: MMs01051427
Type: Neutral
Formula: C17H20N2O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)NCC(C)C
InChI:   InChI=1/C17H20N2O5/c1-11(2)7-18-17(20)9-21-8-13-6-15(24-19-13)12-3-4-14-16(5-12)23-10-22-14/h3-6,11H,7-10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -3.55395  SlogP: 2.6255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134208  Sterimol/B1: 2.38871  Sterimol/B2: 2.4737  Sterimol/B3: 3.73505
  Sterimol/B4: 7.22327  Sterimol/L: 20.78 
 
 Surface and Volume Properties
  Accessible surface: 620.307  Positive charged surface: 417.264  Negative charged surface: 203.044  Volume: 309.875
  Hydrophobic surface: 439.105  Hydrophilic surface: 181.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.