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IBS-ZINC04786303

 MMsINC code: MMs01893662
Type: Ionized
Formula: C19H32NO3-
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)/p-1

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Potential Energy
Epot(MMFF94)=25.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.469 g/mol  logS: -4.72471  SlogP: 3.1098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186615  Sterimol/B1: 2.49379  Sterimol/B2: 2.63557  Sterimol/B3: 3.99827
  Sterimol/B4: 6.40292  Sterimol/L: 23.9615 
 
 Surface and Volume Properties
  Accessible surface: 677.687  Positive charged surface: 486.086  Negative charged surface: 191.601  Volume: 351
  Hydrophobic surface: 484.774  Hydrophilic surface: 192.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01893661
IBS-ZINC04786303