MMsINC Database Search


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

MMsINC code: MMs02505338

Type: Neutral
Formula: C₁₄H₁₆O₆

SMILES:

O1CC2C(COC2=O)C1c1cc(OC)c(OC)c(O)c1

InChI:

InChI=1/C14H16O6/c1-17-11-4-7(3-10(15)13(11)18-2)12-8-5-20-14(16)9(8)6-19-12/h3-4,8-9,12,15H,5-6H2,1-2H3/t8-,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7514 kcal/mol

Physical Properties
Molecular Weight: 280.276 g/mol	logS: -1.77855	SlogP: 1.3654	Reactive groups: 0

Topological Properties
Globularity: 0.142449	Sterimol/B1: 2.41876	Sterimol/B2: 2.74708	Sterimol/B3: 4.4402
Sterimol/B4: 7.61539	Sterimol/L: 13.9235

Surface and Volume Properties
Accessible surface: 478.22	Positive charged surface: 371.159	Negative charged surface: 107.061	Volume: 250.125
Hydrophobic surface: 341.249	Hydrophilic surface: 136.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.