MMsINC Database Search


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

MMsINC code: MMs00834405

Type: Neutral
Formula: C₁₅H₁₀O₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.847 kcal/mol

Physical Properties
Molecular Weight: 286.239 g/mol	logS: -3.13672	SlogP: 2.3053	Reactive groups: 1

Topological Properties
Globularity: 0.0414175	Sterimol/B1: 2.15379	Sterimol/B2: 3.86847	Sterimol/B3: 3.99112
Sterimol/B4: 5.12767	Sterimol/L: 14.8049

Surface and Volume Properties
Accessible surface: 476.938	Positive charged surface: 289.822	Negative charged surface: 187.117	Volume: 242.5
Hydrophobic surface: 259.49	Hydrophilic surface: 217.448

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.