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PUBCHEM-ZINC05819717

 MMsINC code: MMs03398823
Type: Ionized
Formula: C15H29NO4
SMILES:   O(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)C(CCC)CCC
InChI:   InChI=1/C15H29NO4/c1-6-8-12(9-7-2)15(19)20-13(10-14(17)18)11-16(3,4)5/h12-13H,6-11H2,1-5H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.4 g/mol  logS: -2.37621  SlogP: 0.9608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146165  Sterimol/B1: 2.05169  Sterimol/B2: 3.48347  Sterimol/B3: 4.52908
  Sterimol/B4: 10.099  Sterimol/L: 13.7474 
 
 Surface and Volume Properties
  Accessible surface: 552.116  Positive charged surface: 424.521  Negative charged surface: 127.595  Volume: 311.625
  Hydrophobic surface: 369.62  Hydrophilic surface: 182.496
 
 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:


MMs03398822
PUBCHEM-ZINC05819717