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VITASM-ZINC04778546

 MMsINC code: MMs03965238
Type: Neutral
Formula: C17H29N3O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)CNC(=O)C2CCCCC2)CC1
InChI:   InChI=1/C17H29N3O4/c1-2-24-17(23)20-10-8-14(9-11-20)19-15(21)12-18-16(22)13-6-4-3-5-7-13/h13-14H,2-12H2,1H3,(H,18,22)(H,19,21)

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Potential Energy
Epot(MMFF94)=11.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.436 g/mol  logS: -2.81319  SlogP: 1.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396099  Sterimol/B1: 1.98585  Sterimol/B2: 3.57428  Sterimol/B3: 4.41628
  Sterimol/B4: 6.93221  Sterimol/L: 21.0391 
 
 Surface and Volume Properties
  Accessible surface: 649.034  Positive charged surface: 514.106  Negative charged surface: 134.929  Volume: 337.875
  Hydrophobic surface: 505.476  Hydrophilic surface: 143.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.