MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01981781

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

O1c2cc(OCc3ccc(cc3)C(O)=O)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.083 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -6.52962	SlogP: 4.4384	Reactive groups: 0

Topological Properties
Globularity: 0.0234402	Sterimol/B1: 2.4674	Sterimol/B2: 3.50116	Sterimol/B3: 3.75371
Sterimol/B4: 6.41448	Sterimol/L: 22.2606

Surface and Volume Properties
Accessible surface: 635.693	Positive charged surface: 359.592	Negative charged surface: 264.419	Volume: 340.875
Hydrophobic surface: 459.137	Hydrophilic surface: 176.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01981782
IFLAB-ZINC00950423