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PUBCHEM-ZINC05361673

 MMsINC code: MMs03248805
Type: Neutral
Formula: C16H25N3O6
SMILES:   OC(C(O)CNc1cc(C)c(NC(=O)C)cc1NC(=O)C)C(O)CO
InChI:   InChI=1/C16H25N3O6/c1-8-4-12(17-6-14(23)16(25)15(24)7-20)13(19-10(3)22)5-11(8)18-9(2)21/h4-5,14-17,20,23-25H,6-7H2,1-3H3,(H,18,21)(H,19,22)/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.391 g/mol  logS: -0.95055  SlogP: -0.60128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337158  Sterimol/B1: 2.02336  Sterimol/B2: 3.11994  Sterimol/B3: 3.57578
  Sterimol/B4: 9.9416  Sterimol/L: 19.0814 
 
 Surface and Volume Properties
  Accessible surface: 630.253  Positive charged surface: 429.686  Negative charged surface: 200.568  Volume: 331.375
  Hydrophobic surface: 380.082  Hydrophilic surface: 250.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.