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PUBCHEM-ZINC06468341

 MMsINC code: MMs03749968
Type: Neutral
Formula: C17H28N2O5
SMILES:   O1CC(NC(=O)C(C\C=C/CCCC1=O)CC(=O)NC(CO)C)C
InChI:   InChI=1/C17H28N2O5/c1-12(10-20)18-15(21)9-14-7-5-3-4-6-8-16(22)24-11-13(2)19-17(14)23/h3,5,12-14,20H,4,6-11H2,1-2H3,(H,18,21)(H,19,23)/b5-3-/t12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=70.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.42 g/mol  logS: -1.24977  SlogP: 0.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21229  Sterimol/B1: 2.55433  Sterimol/B2: 3.91128  Sterimol/B3: 4.88542
  Sterimol/B4: 8.38284  Sterimol/L: 13.9309 
 
 Surface and Volume Properties
  Accessible surface: 552.71  Positive charged surface: 398.049  Negative charged surface: 154.661  Volume: 332.875
  Hydrophobic surface: 364.732  Hydrophilic surface: 187.978
 
 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.