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NCID-ZINC01579265

 MMsINC code: MMs02237123
Type: Ionized
Formula: C11H22NO4+
SMILES:   O(C(=O)CC[NH+](CC(OCC)=O)CC)CC
InChI:   InChI=1/C11H21NO4/c1-4-12(9-11(14)16-6-3)8-7-10(13)15-5-2/h4-9H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.3 g/mol  logS: -1.14393  SlogP: -0.5925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0640916  Sterimol/B1: 2.45359  Sterimol/B2: 2.547  Sterimol/B3: 4.0828
  Sterimol/B4: 8.39365  Sterimol/L: 15.9833 
 
 Surface and Volume Properties
  Accessible surface: 524.899  Positive charged surface: 399.057  Negative charged surface: 125.842  Volume: 243.125
  Hydrophobic surface: 369.785  Hydrophilic surface: 155.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02237122
NCID-ZINC01579265