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PUBCHEM-ZINC05977530

 MMsINC code: MMs03472953
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)=64.642 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: 0.0681946  Sterimol/B1: 2.49517  Sterimol/B2: 2.80033  Sterimol/B3: 3.91243
  Sterimol/B4: 6.89935  Sterimol/L: 15.1267 
 
 Surface and Volume Properties
  Accessible surface: 548.968  Positive charged surface: 382.616  Negative charged surface: 166.352  Volume: 300.625
  Hydrophobic surface: 399.34  Hydrophilic surface: 149.628
 
 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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MMs03472952
PUBCHEM-ZINC05977530