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IBS-ZINC02131272

 MMsINC code: MMs01792967
Type: Neutral
Formula: C17H14O5
SMILES:   O\1c2c(ccc(OC)c2)C(=O)/C/1=C/c1cc(OC)c(O)cc1
InChI:   InChI=1/C17H14O5/c1-20-11-4-5-12-14(9-11)22-16(17(12)19)8-10-3-6-13(18)15(7-10)21-2/h3-9,18H,1-2H3/b16-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.294 g/mol  logS: -4.2873  SlogP: 3.0256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0316953  Sterimol/B1: 2.81279  Sterimol/B2: 3.49651  Sterimol/B3: 3.8384
  Sterimol/B4: 4.45442  Sterimol/L: 17.7173 
 
 Surface and Volume Properties
  Accessible surface: 532.203  Positive charged surface: 369.048  Negative charged surface: 163.156  Volume: 273.375
  Hydrophobic surface: 438.457  Hydrophilic surface: 93.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01792968
IBS-ZINC02131272