MMsINC Database Search


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

MMsINC code: MMs01874542

Type: Neutral
Formula: C₂₂H₁₄O₆

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccccc2)=C1c1ccccc1C(O)=O

InChI:

InChI=1/C22H14O6/c23-13-10-11-17-18(12-13)28-20(15-8-4-5-9-16(15)22(25)26)21(19(17)24)27-14-6-2-1-3-7-14/h1-12,23H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.128 kcal/mol

Physical Properties
Molecular Weight: 374.348 g/mol	logS: -5.97468	SlogP: 4.1133	Reactive groups: 1

Topological Properties
Globularity: 0.215808	Sterimol/B1: 2.097	Sterimol/B2: 4.10189	Sterimol/B3: 5.2534
Sterimol/B4: 8.54291	Sterimol/L: 14.2392

Surface and Volume Properties
Accessible surface: 580.79	Positive charged surface: 324.929	Negative charged surface: 255.861	Volume: 334
Hydrophobic surface: 435.345	Hydrophilic surface: 145.445

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01874543
IBS-ZINC04024285