MMsINC Database Search


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

MMsINC code: MMs00836861

Type: Tautomer
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(ccc1OC)/C(/O)=C/C(=O)c1ccccc1O

InChI:

InChI=1/C17H16O5/c1-21-16-8-7-11(9-17(16)22-2)14(19)10-15(20)12-5-3-4-6-13(12)18/h3-10,18-19H,1-2H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.772 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.3764	SlogP: 3.1912	Reactive groups: 1

Topological Properties
Globularity: 0.113603	Sterimol/B1: 2.09234	Sterimol/B2: 2.88407	Sterimol/B3: 4.49944
Sterimol/B4: 7.99211	Sterimol/L: 14.5836

Surface and Volume Properties
Accessible surface: 545.256	Positive charged surface: 377.137	Negative charged surface: 168.119	Volume: 281.125
Hydrophobic surface: 430.214	Hydrophilic surface: 115.042

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs00836857
CHEMDIV-ZINC00187315