MMsINC Database Search


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

MMsINC code: MMs01378011

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O(CC(OCC(=O)c1ccc(O)cc1O)=O)c1ccccc1

InChI:

InChI=1/C16H14O6/c17-11-6-7-13(14(18)8-11)15(19)9-22-16(20)10-21-12-4-2-1-3-5-12/h1-8,17-18H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.283 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -3.21878	SlogP: 1.9027	Reactive groups: 1

Topological Properties
Globularity: 0.00488849	Sterimol/B1: 2.38091	Sterimol/B2: 2.47356	Sterimol/B3: 3.99778
Sterimol/B4: 4.34781	Sterimol/L: 19.4365

Surface and Volume Properties
Accessible surface: 560.907	Positive charged surface: 323.83	Negative charged surface: 237.076	Volume: 272.125
Hydrophobic surface: 381.404	Hydrophilic surface: 179.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.