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PUBCHEM-ZINC02019924

 MMsINC code: MMs02855494
Type: Neutral
Formula: C16H24N2O6
SMILES:   O(Cc1c[nH+]c(C)c([O-])c1CO)C(=O)CCC(OCCN(C)C)=O
InChI:   InChI=1/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.376 g/mol  logS: -0.53689  SlogP: 0.90622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232821  Sterimol/B1: 2.38867  Sterimol/B2: 3.53508  Sterimol/B3: 3.57223
  Sterimol/B4: 7.22715  Sterimol/L: 20.5537 
 
 Surface and Volume Properties
  Accessible surface: 648.263  Positive charged surface: 506.671  Negative charged surface: 141.592  Volume: 325
  Hydrophobic surface: 443.326  Hydrophilic surface: 204.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  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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Ions/Tautomers related molecules


MMs02855495
PUBCHEM-ZINC02019924