MMsINC Database Search


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

MMsINC code: MMs00585084

Type: Neutral
Formula: C₁₆H₁₀O₆

SMILES:

o1cccc1C(Oc1ccc(OC(=O)c2occc2)cc1)=O

InChI:

InChI=1/C16H10O6/c17-15(13-3-1-9-19-13)21-11-5-7-12(8-6-11)22-16(18)14-4-2-10-20-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1403 kcal/mol

Physical Properties
Molecular Weight: 298.25 g/mol	logS: -5.11614	SlogP: 3.311	Reactive groups: 0

Topological Properties
Globularity: 0.034405	Sterimol/B1: 3.20602	Sterimol/B2: 3.41103	Sterimol/B3: 3.69795
Sterimol/B4: 3.84579	Sterimol/L: 19.3345

Surface and Volume Properties
Accessible surface: 544.275	Positive charged surface: 253.759	Negative charged surface: 290.516	Volume: 262
Hydrophobic surface: 447.228	Hydrophilic surface: 97.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.