MMsINC Database Search


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

MMsINC code: MMs00015409

Type: Neutral
Formula: C₁₅H₁₆O₉

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc2C=CC(Oc2cc1O)=O

InChI:

InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.802 kcal/mol

Physical Properties
Molecular Weight: 340.284 g/mol	logS: -1.82148	SlogP: -1.4969	Reactive groups: 0

Topological Properties
Globularity: 0.0735209	Sterimol/B1: 2.31737	Sterimol/B2: 3.69945	Sterimol/B3: 4.43988
Sterimol/B4: 6.98788	Sterimol/L: 15.0357

Surface and Volume Properties
Accessible surface: 532.91	Positive charged surface: 351.005	Negative charged surface: 181.905	Volume: 279.875
Hydrophobic surface: 251.887	Hydrophilic surface: 281.023

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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.