MMsINC Database Search


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MMsINC code: MMs02194664

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

o1c(ccc1COc1cc2OC=C(C(=O)c2cc1)c1ccccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.931 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -6.36378	SlogP: 4.5278	Reactive groups: 1

Topological Properties
Globularity: 0.0411055	Sterimol/B1: 2.52271	Sterimol/B2: 3.72563	Sterimol/B3: 4.23995
Sterimol/B4: 7.03986	Sterimol/L: 22.111

Surface and Volume Properties
Accessible surface: 660.508	Positive charged surface: 376.86	Negative charged surface: 283.648	Volume: 345.5
Hydrophobic surface: 559.683	Hydrophilic surface: 100.825

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.