MMsINC Database Search


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

MMsINC code: MMs02493730

Type: Neutral
Formula: C₁₅H₁₆O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1=CC(Oc2c1cccc2)=O

InChI:

InChI=1/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)22-9-5-11(17)21-8-4-2-1-3-7(8)9/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.344 kcal/mol

Physical Properties
Molecular Weight: 324.285 g/mol	logS: -2.21946	SlogP: -1.237	Reactive groups: 0

Topological Properties
Globularity: 0.191693	Sterimol/B1: 2.49973	Sterimol/B2: 2.80925	Sterimol/B3: 5.28011
Sterimol/B4: 7.17415	Sterimol/L: 13.4877

Surface and Volume Properties
Accessible surface: 517.574	Positive charged surface: 334.647	Negative charged surface: 182.926	Volume: 273.875
Hydrophobic surface: 281.18	Hydrophilic surface: 236.394

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.