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PUBCHEM-ZINC06408945

 MMsINC code: MMs03712514
Type: Neutral
Formula: C17H28N2O5
SMILES:   O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NC(CO)C)(C)C
InChI:   InChI=1/C17H28N2O5/c1-12(10-20)18-14(21)9-13-7-5-4-6-8-15(22)24-11-17(2,3)19-16(13)23/h4-5,12-13,20H,6-11H2,1-3H3,(H,18,21)(H,19,23)/b5-4+/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=91.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.42 g/mol  logS: -1.06176  SlogP: 0.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142765  Sterimol/B1: 3.95709  Sterimol/B2: 4.45733  Sterimol/B3: 4.89214
  Sterimol/B4: 6.34175  Sterimol/L: 14.571 
 
 Surface and Volume Properties
  Accessible surface: 570.792  Positive charged surface: 422.357  Negative charged surface: 148.435  Volume: 330.5
  Hydrophobic surface: 380.921  Hydrophilic surface: 189.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.