MMsINC Database Search


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

MMsINC code: MMs02091303

Type: Neutral
Formula: C₁₅H₁₀O₆

SMILES:

O1c2c(ccc(O)c2O)C(=O)C=C1c1cc(O)c(O)cc1

InChI:

InChI=1/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8426 kcal/mol

Physical Properties
Molecular Weight: 286.239 g/mol	logS: -3.10069	SlogP: 2.1252	Reactive groups: 1

Topological Properties
Globularity: 0.00537614	Sterimol/B1: 2.16051	Sterimol/B2: 2.31731	Sterimol/B3: 3.74752
Sterimol/B4: 5.705	Sterimol/L: 14.7818

Surface and Volume Properties
Accessible surface: 484.28	Positive charged surface: 274.345	Negative charged surface: 209.935	Volume: 242
Hydrophobic surface: 250.693	Hydrophilic surface: 233.587

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.