MMsINC Database Search


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

MMsINC code: MMs00867570

Type: Tautomer
Formula: C₂₀H₁₈O₆

SMILES:

O(C(=O)C)c1cc(OC(=O)C)ccc1C(=O)\C(=C(\O)/C)\c1ccccc1

InChI:

InChI=1/C20H18O6/c1-12(21)19(15-7-5-4-6-8-15)20(24)17-10-9-16(25-13(2)22)11-18(17)26-14(3)23/h4-11,21H,1-3H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.137 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.36158	SlogP: 3.7091	Reactive groups: 1

Topological Properties
Globularity: 0.223322	Sterimol/B1: 2.68579	Sterimol/B2: 4.2808	Sterimol/B3: 7.07457
Sterimol/B4: 7.92788	Sterimol/L: 14.5148

Surface and Volume Properties
Accessible surface: 606.677	Positive charged surface: 339.33	Negative charged surface: 267.347	Volume: 330.125
Hydrophobic surface: 481.299	Hydrophilic surface: 125.378

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00867566
CHEMDIV-ZINC01744289