MMsINC Database Search


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MMsINC code: MMs01339589

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O(C)c1cc2c(cc(cc2)C(=O)COC(=O)c2cc(O)ccc2)cc1

InChI:

InChI=1/C20H16O5/c1-24-18-8-7-13-9-15(6-5-14(13)11-18)19(22)12-25-20(23)16-3-2-4-17(21)10-16/h2-11,21H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9914 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -5.43217	SlogP: 3.5937	Reactive groups: 0

Topological Properties
Globularity: 0.00312462	Sterimol/B1: 2.38306	Sterimol/B2: 2.46108	Sterimol/B3: 4.12182
Sterimol/B4: 4.63692	Sterimol/L: 21.2821

Surface and Volume Properties
Accessible surface: 610.286	Positive charged surface: 357.826	Negative charged surface: 240.533	Volume: 314.75
Hydrophobic surface: 474.084	Hydrophilic surface: 136.202

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.