MMsINC Database Search


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MMsINC code: MMs01584744

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C22H16O6/c1-26-16-6-7-17-15(10-21(24)28-20(17)11-16)12-27-22(25)18-8-13-4-2-3-5-14(13)9-19(18)23/h2-11,23H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.234 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -6.52297	SlogP: 3.7134	Reactive groups: 0

Topological Properties
Globularity: 0.00350454	Sterimol/B1: 2.36217	Sterimol/B2: 2.39929	Sterimol/B3: 4.28722
Sterimol/B4: 6.70705	Sterimol/L: 20.4324

Surface and Volume Properties
Accessible surface: 627.661	Positive charged surface: 355.065	Negative charged surface: 261.524	Volume: 341.375
Hydrophobic surface: 473.286	Hydrophilic surface: 154.375

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: no related molecules available.