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ASINEX-ZINC00265431

 MMsINC code: MMs00102842
Type: Neutral
Formula: C14H12O4
SMILES:   o1c(ccc1\C=C\C(O)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C14H12O4/c1-17-11-4-2-10(3-5-11)13-8-6-12(18-13)7-9-14(15)16/h2-9H,1H3,(H,15,16)/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.246 g/mol  logS: -4.05723  SlogP: 3.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00326406  Sterimol/B1: 2.3744  Sterimol/B2: 2.37472  Sterimol/B3: 3.74847
  Sterimol/B4: 5.20409  Sterimol/L: 16.5891 
 
 Surface and Volume Properties
  Accessible surface: 483.822  Positive charged surface: 285.226  Negative charged surface: 198.596  Volume: 231.375
  Hydrophobic surface: 368.753  Hydrophilic surface: 115.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00102843
ASINEX-ZINC00265431