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PUBCHEM-ZINC01529540

 MMsINC code: MMs02812915
Type: Neutral
Formula: C11H22NO4+
SMILES:   O(C(CC(O)=O)C[N+](C)(C)C)C(=O)CCC
InChI:   InChI=1/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=58.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.3 g/mol  logS: -0.36833  SlogP: 0.8792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12954  Sterimol/B1: 3.0472  Sterimol/B2: 3.151  Sterimol/B3: 3.57701
  Sterimol/B4: 7.67258  Sterimol/L: 12.6959 
 
 Surface and Volume Properties
  Accessible surface: 458.115  Positive charged surface: 371.01  Negative charged surface: 87.1049  Volume: 235.125
  Hydrophobic surface: 293.967  Hydrophilic surface: 164.148
 
 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


MMs02812916
PUBCHEM-ZINC01529540