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PUBCHEM-ZINC05359087

 MMsINC code: MMs03247980
Type: Neutral
Formula: C11H22NO4+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)C(C)C
InChI:   InChI=1/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=62.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.3 g/mol  logS: -0.05488  SlogP: 0.7351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191312  Sterimol/B1: 2.07726  Sterimol/B2: 2.29175  Sterimol/B3: 4.515
  Sterimol/B4: 8.34132  Sterimol/L: 11.5225 
 
 Surface and Volume Properties
  Accessible surface: 441.576  Positive charged surface: 354.28  Negative charged surface: 87.2962  Volume: 232
  Hydrophobic surface: 271.196  Hydrophilic surface: 170.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03247981
PUBCHEM-ZINC05359087