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PUBCHEM-ZINC01529540

 MMsINC code: MMs02812916
Type: Ionized
Formula: C11H21NO4
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/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.292 g/mol  logS: -0.62878  SlogP: -0.4555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11853  Sterimol/B1: 2.88484  Sterimol/B2: 3.33141  Sterimol/B3: 3.73212
  Sterimol/B4: 7.47731  Sterimol/L: 13.2804 
 
 Surface and Volume Properties
  Accessible surface: 466.416  Positive charged surface: 356.217  Negative charged surface: 110.199  Volume: 237
  Hydrophobic surface: 293.023  Hydrophilic surface: 173.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02812915
PUBCHEM-ZINC01529540