MMsINC Database Search


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

MMsINC code: MMs02512126

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

O1c2c(C(=O)c3c1ccc(OC)c3O)c(OC)cc(O)c2

InChI:

InChI=1/C15H12O6/c1-19-9-4-3-8-13(14(9)17)15(18)12-10(20-2)5-7(16)6-11(12)21-8/h3-6,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3548 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -3.3835	SlogP: 2.4517	Reactive groups: 0

Topological Properties
Globularity: 0.0119049	Sterimol/B1: 2.39873	Sterimol/B2: 2.61049	Sterimol/B3: 4.50167
Sterimol/B4: 5.18626	Sterimol/L: 14.5311

Surface and Volume Properties
Accessible surface: 486.225	Positive charged surface: 358.035	Negative charged surface: 128.191	Volume: 248.125
Hydrophobic surface: 354.291	Hydrophilic surface: 131.934

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.