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PUBCHEM-ZINC06268253

 MMsINC code: MMs03649105
Type: Neutral
Formula: C16H26N2O5
SMILES:   O1C(CNC(=O)C(C\C=C\CCC1=O)CC(=O)NC(CO)C)C
InChI:   InChI=1/C16H26N2O5/c1-11(10-19)18-14(20)8-13-6-4-3-5-7-15(21)23-12(2)9-17-16(13)22/h3-4,11-13,19H,5-10H2,1-2H3,(H,17,22)(H,18,20)/b4-3+/t11-,12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.393 g/mol  logS: -0.73455  SlogP: 0.2777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136891  Sterimol/B1: 2.5524  Sterimol/B2: 3.20508  Sterimol/B3: 5.05204
  Sterimol/B4: 7.71076  Sterimol/L: 15.1984 
 
 Surface and Volume Properties
  Accessible surface: 558.945  Positive charged surface: 410.962  Negative charged surface: 147.984  Volume: 317.75
  Hydrophobic surface: 366.222  Hydrophilic surface: 192.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.