MMsINC Database Search


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

MMsINC code: MMs03427386

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1CC(C(=O)c2cc(O)c(O)cc12)c1cc(OC(=O)C)ccc1

InChI:

InChI=1/C17H14O6/c1-9(18)23-11-4-2-3-10(5-11)13-8-22-16-7-15(20)14(19)6-12(16)17(13)21/h2-7,13,19-20H,8H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.613 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.22256	SlogP: 2.382	Reactive groups: 0

Topological Properties
Globularity: 0.0943033	Sterimol/B1: 3.66694	Sterimol/B2: 4.00618	Sterimol/B3: 4.08256
Sterimol/B4: 4.61333	Sterimol/L: 15.9687

Surface and Volume Properties
Accessible surface: 531.786	Positive charged surface: 316.589	Negative charged surface: 215.197	Volume: 277.25
Hydrophobic surface: 348.267	Hydrophilic surface: 183.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.