MMsINC Database Search


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

MMsINC code: MMs01480807

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O(C)c1cc(ccc1OC)C(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C17H16O6/c1-21-15-8-5-12(9-16(15)22-2)14(19)10-23-17(20)11-3-6-13(18)7-4-11/h3-9,18H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5398 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -3.60467	SlogP: 2.4491	Reactive groups: 0

Topological Properties
Globularity: 0.00610548	Sterimol/B1: 1.97659	Sterimol/B2: 2.37719	Sterimol/B3: 2.43585
Sterimol/B4: 7.52599	Sterimol/L: 18.853

Surface and Volume Properties
Accessible surface: 579.448	Positive charged surface: 388.738	Negative charged surface: 190.71	Volume: 290.875
Hydrophobic surface: 437.432	Hydrophilic surface: 142.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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.