MMsINC Database Search


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

MMsINC code: MMs03417097

Type: Neutral
Formula: C₁₄H₂₀O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCCc1ccccc1

InChI:

InChI=1/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0889 kcal/mol

Physical Properties
Molecular Weight: 284.308 g/mol	logS: -0.9246	SlogP: -0.95443	Reactive groups: 0

Topological Properties
Globularity: 0.0667508	Sterimol/B1: 2.91114	Sterimol/B2: 3.81656	Sterimol/B3: 4.94619
Sterimol/B4: 5.41511	Sterimol/L: 14.9766

Surface and Volume Properties
Accessible surface: 533.749	Positive charged surface: 374.707	Negative charged surface: 159.042	Volume: 265.125
Hydrophobic surface: 357.285	Hydrophilic surface: 176.464

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.