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IFLAB-ZINC00151198

 MMsINC code: MMs01976326
Type: Neutral
Formula: C19H16O6
SMILES:   O1c2c(cccc2)C(=O)C(OC(C(O)=O)C)=C1c1ccc(OC)cc1
InChI:   InChI=1/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.331 g/mol  logS: -5.00833  SlogP: 3.1288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0713716  Sterimol/B1: 2.21759  Sterimol/B2: 2.3541  Sterimol/B3: 4.6917
  Sterimol/B4: 8.56202  Sterimol/L: 16.1466 
 
 Surface and Volume Properties
  Accessible surface: 554.226  Positive charged surface: 348.293  Negative charged surface: 205.932  Volume: 310.875
  Hydrophobic surface: 420.203  Hydrophilic surface: 134.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01976327
IFLAB-ZINC00151198