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PUBCHEM-ZINC05977532

 MMsINC code: MMs03472956
Type: Ionized
Formula: C16H24NO5+
SMILES:   O1C2OC(OC2C(O)C1C(O)C[NH2+]Cc1ccccc1)(C)C
InChI:   InChI=1/C16H23NO5/c1-16(2)21-14-12(19)13(20-15(14)22-16)11(18)9-17-8-10-6-4-3-5-7-10/h3-7,11-15,17-19H,8-9H2,1-2H3/p+1/t11-,12-,13+,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=78.8823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.37 g/mol  logS: -2.01262  SlogP: -0.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674823  Sterimol/B1: 2.58168  Sterimol/B2: 4.21922  Sterimol/B3: 4.30453
  Sterimol/B4: 5.31495  Sterimol/L: 17.9298 
 
 Surface and Volume Properties
  Accessible surface: 578.202  Positive charged surface: 402.399  Negative charged surface: 175.804  Volume: 300
  Hydrophobic surface: 417.779  Hydrophilic surface: 160.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03472955
PUBCHEM-ZINC05977532