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ASINEX-ZINC00236334

 MMsINC code: MMs00095850
Type: Ionized
Formula: C16H31N2O6+
SMILES:   O1CCN(CCOCC[NH+](CC1)CC(OCC)=O)CC(OCC)=O
InChI:   InChI=1/C16H30N2O6/c1-3-23-15(19)13-17-5-9-21-11-7-18(8-12-22-10-6-17)14-16(20)24-4-2/h3-14H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=92.5645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.432 g/mol  logS: -1.26681  SlogP: -1.6537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171929  Sterimol/B1: 2.55388  Sterimol/B2: 3.7243  Sterimol/B3: 5.76214
  Sterimol/B4: 9.62098  Sterimol/L: 16.4609 
 
 Surface and Volume Properties
  Accessible surface: 631.546  Positive charged surface: 544.47  Negative charged surface: 87.0755  Volume: 344.5
  Hydrophobic surface: 515.502  Hydrophilic surface: 116.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00095849
ASINEX-ZINC00236334