MMsINC Database Search


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

MMsINC code: MMs01299742

Type: Neutral
Formula: C₁₄H₈O₇

SMILES:

o1c(ccc1C(O)=O)C1=COc2c(C1=O)c(O)cc(O)c2

InChI:

InChI=1/C14H8O7/c15-6-3-8(16)12-11(4-6)20-5-7(13(12)17)9-1-2-10(21-9)14(18)19/h1-5,15-16H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4326 kcal/mol

Physical Properties
Molecular Weight: 288.211 g/mol	logS: -3.40927	SlogP: 2.0052	Reactive groups: 1

Topological Properties
Globularity: 0.0315024	Sterimol/B1: 2.097	Sterimol/B2: 2.64501	Sterimol/B3: 3.69224
Sterimol/B4: 5.98521	Sterimol/L: 15.6567

Surface and Volume Properties
Accessible surface: 479.855	Positive charged surface: 259.534	Negative charged surface: 220.32	Volume: 232
Hydrophobic surface: 243.682	Hydrophilic surface: 236.173

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

MMs01299743
ENAMINE-ZINC03187074