MMsINC Database Search


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MMsINC code: MMs00667283

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

O1c2c(ccc(OC(=O)c3occc3)c2)C(=O)C(c2ccccc2OC)=C1C

InChI:

InChI=1/C22H16O6/c1-13-20(15-6-3-4-7-17(15)25-2)21(23)16-10-9-14(12-19(16)27-13)28-22(24)18-8-5-11-26-18/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.935 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -6.48145	SlogP: 4.5137	Reactive groups: 1

Topological Properties
Globularity: 0.0646967	Sterimol/B1: 2.42281	Sterimol/B2: 2.8392	Sterimol/B3: 6.5003
Sterimol/B4: 6.67628	Sterimol/L: 19.8979

Surface and Volume Properties
Accessible surface: 641.531	Positive charged surface: 363.12	Negative charged surface: 278.411	Volume: 343.75
Hydrophobic surface: 558.72	Hydrophilic surface: 82.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.