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IBS-ZINC02138457

 MMsINC code: MMs01794336
Type: Neutral
Formula: C19H16O7
SMILES:   O\1c2c(ccc(OCC(O)=O)c2)C(=O)/C/1=C/c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H16O7/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.33 g/mol  logS: -4.69547  SlogP: 2.7834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00539276  Sterimol/B1: 2.22473  Sterimol/B2: 2.41364  Sterimol/B3: 2.49207
  Sterimol/B4: 9.36851  Sterimol/L: 19.6027 
 
 Surface and Volume Properties
  Accessible surface: 621.948  Positive charged surface: 409.256  Negative charged surface: 212.692  Volume: 316.625
  Hydrophobic surface: 446.535  Hydrophilic surface: 175.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01794337
IBS-ZINC02138457