MMsINC Database Search


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MMsINC code: MMs02325681

Type: Neutral
Formula: C₂₂H₂₄O₉

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C22H24O9/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-10-12(23)16-18(27-4)20(28-5)22(30-7)21(29-6)19(16)31-13/h8-10H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.444 kcal/mol

Physical Properties
Molecular Weight: 432.425 g/mol	logS: -4.90115	SlogP: 3.363	Reactive groups: 1

Topological Properties
Globularity: 0.0448027	Sterimol/B1: 2.47183	Sterimol/B2: 3.37593	Sterimol/B3: 3.45199
Sterimol/B4: 9.53079	Sterimol/L: 18.1496

Surface and Volume Properties
Accessible surface: 685.283	Positive charged surface: 587.628	Negative charged surface: 97.6553	Volume: 393.375
Hydrophobic surface: 610.287	Hydrophilic surface: 74.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 8	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: no related molecules available.