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ASINEX-ZINC02295360

 MMsINC code: MMs00268056
Type: Neutral
Formula: C16H21N2O4+
SMILES:   O1C(=O)C(CC1(C(=O)C[n+]1cc(ccc1)C(=O)N)C)CCC
InChI:   InChI=1/C16H20N2O4/c1-3-5-11-8-16(2,22-15(11)21)13(19)10-18-7-4-6-12(9-18)14(17)20/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H-,17,20)/p+1/t11-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=57.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -2.77995  SlogP: 1.0304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503919  Sterimol/B1: 2.62079  Sterimol/B2: 3.45466  Sterimol/B3: 3.81321
  Sterimol/B4: 7.50029  Sterimol/L: 15.7715 
 
 Surface and Volume Properties
  Accessible surface: 559.929  Positive charged surface: 378.819  Negative charged surface: 181.11  Volume: 294.875
  Hydrophobic surface: 320.852  Hydrophilic surface: 239.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.