MMsINC Database Search


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

MMsINC code: MMs02273717

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(C(=O)C(O)=C1c1ccc(OC)cc1)c(O)c(OC)c(O)c2

InChI:

InChI=1/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.124 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.59943	SlogP: 2.6169	Reactive groups: 1

Topological Properties
Globularity: 0.0398587	Sterimol/B1: 2.50422	Sterimol/B2: 3.97857	Sterimol/B3: 4.24835
Sterimol/B4: 4.80961	Sterimol/L: 18.3381

Surface and Volume Properties
Accessible surface: 546.373	Positive charged surface: 385.624	Negative charged surface: 160.749	Volume: 284.75
Hydrophobic surface: 376.728	Hydrophilic surface: 169.645

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.