MMsINC Database Search


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MMsINC code: MMs00867566

Type: Neutral
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/h4-11,19H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.958 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.43947	SlogP: 3.0927	Reactive groups: 0

Topological Properties
Globularity: 0.0960852	Sterimol/B1: 2.09103	Sterimol/B2: 3.03507	Sterimol/B3: 5.6796
Sterimol/B4: 9.76578	Sterimol/L: 16.7816

Surface and Volume Properties
Accessible surface: 614.878	Positive charged surface: 339.474	Negative charged surface: 275.404	Volume: 330.5
Hydrophobic surface: 506.479	Hydrophilic surface: 108.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00867567 CHEMDIV-ZINC01744289	MMs00867570 CHEMDIV-ZINC01744289	MMs00867568 CHEMDIV-ZINC01744289
MMs00867569 CHEMDIV-ZINC01744289