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PUBCHEM-ZINC05764694

 MMsINC code: MMs03378216
Type: Neutral
Formula: C13H29N2O7+
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NCCC[N+](CCO)(C)C
InChI:   InChI=1/C13H28N2O7/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17/h9-12,16-21H,3-8H2,1-2H3/p+1/t9-,10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=137.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.382 g/mol  logS: 1.48285  SlogP: -4.0027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416975  Sterimol/B1: 2.56359  Sterimol/B2: 2.90271  Sterimol/B3: 4.05824
  Sterimol/B4: 6.19506  Sterimol/L: 18.4485 
 
 Surface and Volume Properties
  Accessible surface: 581.752  Positive charged surface: 469.739  Negative charged surface: 112.013  Volume: 305.625
  Hydrophobic surface: 286.886  Hydrophilic surface: 294.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.