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IBS-ZINC04786303

 MMsINC code: MMs01893661
Type: Neutral
Formula: C19H33NO3
SMILES:   O=C1CC(CC(NCCCCCCCCCCC(O)=O)=C1)(C)C
InChI:   InChI=1/C19H33NO3/c1-19(2)14-16(13-17(21)15-19)20-12-10-8-6-4-3-5-7-9-11-18(22)23/h13,20H,3-12,14-15H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=33.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.477 g/mol  logS: -4.46426  SlogP: 4.4445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0183264  Sterimol/B1: 2.48036  Sterimol/B2: 3.07742  Sterimol/B3: 3.68491
  Sterimol/B4: 6.0271  Sterimol/L: 24.1434 
 
 Surface and Volume Properties
  Accessible surface: 680.955  Positive charged surface: 495.967  Negative charged surface: 184.989  Volume: 348.25
  Hydrophobic surface: 481.282  Hydrophilic surface: 199.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01893662
IBS-ZINC04786303