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PUBCHEM-ZINC05944674

 MMsINC code: MMs03455440
Type: Neutral
Formula: C14H16N2O6
SMILES:   OC(=O)CCNC(=O)c1ccc(cc1)C(=O)NCCC(O)=O
InChI:   InChI=1/C14H16N2O6/c17-11(18)5-7-15-13(21)9-1-2-10(4-3-9)14(22)16-8-6-12(19)20/h1-4H,5-8H2,(H,15,21)(H,16,22)(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.29 g/mol  logS: -1.43266  SlogP: 0.0956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00694698  Sterimol/B1: 2.37488  Sterimol/B2: 2.37656  Sterimol/B3: 2.42014
  Sterimol/B4: 6.75997  Sterimol/L: 19.9338 
 
 Surface and Volume Properties
  Accessible surface: 558.013  Positive charged surface: 332.392  Negative charged surface: 225.621  Volume: 277.625
  Hydrophobic surface: 278.344  Hydrophilic surface: 279.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs03455441
PUBCHEM-ZINC05944674