MMsINC Database Search


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

MMsINC code: MMs01730860

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/c1ccc(OC)cc1

InChI:

InChI=1/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0618 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.23692	SlogP: 3.017	Reactive groups: 1

Topological Properties
Globularity: 0.00498061	Sterimol/B1: 2.37056	Sterimol/B2: 2.41477	Sterimol/B3: 3.35619
Sterimol/B4: 5.89797	Sterimol/L: 16.2593

Surface and Volume Properties
Accessible surface: 494.214	Positive charged surface: 300.236	Negative charged surface: 193.978	Volume: 247
Hydrophobic surface: 387.294	Hydrophilic surface: 106.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.