MMsINC Database Search


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

MMsINC code: MMs02626675

Type: Neutral
Formula: C₁₇H₁₂O₆

SMILES:

O1C(=C\C(=C/c2cc(O)c(O)cc2)\C1=O)c1cc(O)c(O)cc1

InChI:

InChI=1/C17H12O6/c18-12-3-1-9(6-14(12)20)5-11-8-16(23-17(11)22)10-2-4-13(19)15(21)7-10/h1-8,18-21H/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.29 kcal/mol

Physical Properties
Molecular Weight: 312.277 g/mol	logS: -3.64254	SlogP: 2.4903	Reactive groups: 0

Topological Properties
Globularity: 0.0149877	Sterimol/B1: 2.097	Sterimol/B2: 3.4524	Sterimol/B3: 4.09002
Sterimol/B4: 6.3843	Sterimol/L: 16.1765

Surface and Volume Properties
Accessible surface: 529.549	Positive charged surface: 296.654	Negative charged surface: 232.895	Volume: 272.75
Hydrophobic surface: 272.349	Hydrophilic surface: 257.2

Pharmacophoric Properties
Hydrogen bond donors: 4	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.