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VITASM-ZINC04691094

 MMsINC code: MMs03957267
Type: Ionized
Formula: C19H34NO3-
SMILES:   O=C(NC1CCCCCCCCCCC1)CC(CC(=O)[O-])(C)C
InChI:   InChI=1/C19H35NO3/c1-19(2,15-18(22)23)14-17(21)20-16-12-10-8-6-4-3-5-7-9-11-13-16/h16H,3-15H2,1-2H3,(H,20,21)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=46.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.485 g/mol  logS: -5.57791  SlogP: 3.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909974  Sterimol/B1: 2.12949  Sterimol/B2: 4.94012  Sterimol/B3: 5.30036
  Sterimol/B4: 5.6377  Sterimol/L: 17.4143 
 
 Surface and Volume Properties
  Accessible surface: 599.985  Positive charged surface: 439.486  Negative charged surface: 160.498  Volume: 355.375
  Hydrophobic surface: 459.826  Hydrophilic surface: 140.159
 
 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:


MMs03957266
VITASM-ZINC04691094