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MDPI-ZINC03107073

 MMsINC code: MMs02176389
Type: Neutral
Formula: C20H17O5+
SMILES:   [o+]1c(cc(cc1-c1ccc(OC)cc1)C(O)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C20H16O5/c1-23-16-7-3-13(4-8-16)18-11-15(20(21)22)12-19(25-18)14-5-9-17(24-2)10-6-14/h3-12H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.351 g/mol  logS: -6.1183  SlogP: 4.6101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00409314  Sterimol/B1: 2.37529  Sterimol/B2: 2.37591  Sterimol/B3: 3.26385
  Sterimol/B4: 8.86851  Sterimol/L: 18.5888 
 
 Surface and Volume Properties
  Accessible surface: 595.1  Positive charged surface: 361.12  Negative charged surface: 222.909  Volume: 316.25
  Hydrophobic surface: 461.517  Hydrophilic surface: 133.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs02176390
MDPI-ZINC03107073