MMsINC Database Search


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

MMsINC code: MMs01797708

Type: Tautomer
Formula: C₁₉H₁₆O₅

SMILES:

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

InChI:

InChI=1/C19H16O5/c1-12(20)11-23-15-7-8-16-17(10-15)24-18(19(16)21)9-13-3-5-14(22-2)6-4-13/h3-10H,11H2,1-2H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.91 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.98796	SlogP: 3.2792	Reactive groups: 1

Topological Properties
Globularity: 0.0146865	Sterimol/B1: 2.79143	Sterimol/B2: 2.81243	Sterimol/B3: 3.28262
Sterimol/B4: 5.20202	Sterimol/L: 20.8368

Surface and Volume Properties
Accessible surface: 583.285	Positive charged surface: 367.858	Negative charged surface: 215.426	Volume: 304.625
Hydrophobic surface: 499.888	Hydrophilic surface: 83.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01797707
IBS-ZINC02161260