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ASINEX-ZINC02948191

 MMsINC code: MMs00281740
Type: Ionized
Formula: C16H26NO3-
SMILES:   O=C(N(CCCC)CCCC)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C16H27NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,19,20)/p-1/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=9.57428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -1.93327  SlogP: 1.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177977  Sterimol/B1: 2.51516  Sterimol/B2: 3.98199  Sterimol/B3: 5.37891
  Sterimol/B4: 8.77676  Sterimol/L: 14.3518 
 
 Surface and Volume Properties
  Accessible surface: 554.505  Positive charged surface: 385.145  Negative charged surface: 169.36  Volume: 298.375
  Hydrophobic surface: 395.939  Hydrophilic surface: 158.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00281739
ASINEX-ZINC02948191