MMsINC Database Search


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MMsINC code: MMs02289357

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

O1c2cc(ccc2OC1)C(OC(=O)C)C(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C20H20O6/c1-3-23-20(22)18(14-7-5-4-6-8-14)19(26-13(2)21)15-9-10-16-17(11-15)25-12-24-16/h4-11,18-19H,3,12H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5697 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -4.16838	SlogP: 3.4619	Reactive groups: 0

Topological Properties
Globularity: 0.120445	Sterimol/B1: 2.54584	Sterimol/B2: 3.62648	Sterimol/B3: 3.95192
Sterimol/B4: 9.04928	Sterimol/L: 15.4849

Surface and Volume Properties
Accessible surface: 585.029	Positive charged surface: 370.534	Negative charged surface: 214.496	Volume: 333.5
Hydrophobic surface: 468.267	Hydrophilic surface: 116.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.