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NCID-ZINC01667829

 MMsINC code: MMs02303932
Type: Ionized
Formula: C11H22NO4+
SMILES:   O(C(=O)CCOCC[NH+]1CC1)CCOCC
InChI:   InChI=1/C11H21NO4/c1-2-14-9-10-16-11(13)3-7-15-8-6-12-4-5-12/h2-10H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=38.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.3 g/mol  logS: -0.51546  SlogP: -1.1287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0619207  Sterimol/B1: 2.22565  Sterimol/B2: 2.70216  Sterimol/B3: 4.73869
  Sterimol/B4: 6.72998  Sterimol/L: 16.0686 
 
 Surface and Volume Properties
  Accessible surface: 537.107  Positive charged surface: 476.537  Negative charged surface: 60.5698  Volume: 243.25
  Hydrophobic surface: 444.606  Hydrophilic surface: 92.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02303931
NCID-ZINC01667829