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MDPI-ZINC02163727

 MMsINC code: MMs02176264
Type: Ionized
Formula: C12H12O4-2
SMILES:   O=C([O-])CCc1cc(ccc1)CCC(=O)[O-]
InChI:   InChI=1/C12H14O4/c13-11(14)6-4-9-2-1-3-10(8-9)5-7-12(15)16/h1-3,8H,4-7H2,(H,13,14)(H,15,16)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -1.73136  SlogP: -0.94846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920471  Sterimol/B1: 2.48136  Sterimol/B2: 2.60968  Sterimol/B3: 3.55089
  Sterimol/B4: 6.8967  Sterimol/L: 12.8813 
 
 Surface and Volume Properties
  Accessible surface: 441.326  Positive charged surface: 223.451  Negative charged surface: 217.874  Volume: 210.75
  Hydrophobic surface: 245.067  Hydrophilic surface: 196.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02176263
MDPI-ZINC02163727