MMsINC Database Search


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

MMsINC code: MMs00676330

Type: Tautomer
Formula: C₁₉H₁₉NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)\C=C/Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H19NO6/c1-24-16-10-13(11-17(25-2)18(16)26-3)15(21)8-9-20-14-6-4-12(5-7-14)19(22)23/h4-11,20H,1-3H3,(H,22,23)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.34 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -3.6737	SlogP: 3.2191	Reactive groups: 1

Topological Properties
Globularity: 0.0126815	Sterimol/B1: 2.33487	Sterimol/B2: 2.37575	Sterimol/B3: 3.51852
Sterimol/B4: 9.51623	Sterimol/L: 20.1673

Surface and Volume Properties
Accessible surface: 629.306	Positive charged surface: 430.226	Negative charged surface: 199.081	Volume: 331.75
Hydrophobic surface: 480.761	Hydrophilic surface: 148.545

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs00676329
CHEMBRIDGE-ZINC01162226