MMsINC Database Search


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

MMsINC code: MMs01384320

Type: Neutral
Formula: C₂₂H₂₀O₇

SMILES:

o1c(ccc1COC(=O)COc1ccc(OCc2ccccc2)cc1)C(OC)=O

InChI:

InChI=1/C22H20O7/c1-25-22(24)20-12-11-19(29-20)14-28-21(23)15-27-18-9-7-17(8-10-18)26-13-16-5-3-2-4-6-16/h2-12H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0553 kcal/mol

Physical Properties
Molecular Weight: 396.395 g/mol	logS: -5.71583	SlogP: 4.3002	Reactive groups: 1

Topological Properties
Globularity: 0.0323582	Sterimol/B1: 2.28143	Sterimol/B2: 2.49688	Sterimol/B3: 5.26477
Sterimol/B4: 8.07283	Sterimol/L: 23.9708

Surface and Volume Properties
Accessible surface: 735.805	Positive charged surface: 446.246	Negative charged surface: 289.559	Volume: 369.875
Hydrophobic surface: 610.46	Hydrophilic surface: 125.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.