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MMsINC code: MMs01784181

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O\1c2c(ccc(OC(C(OCC)=O)C)c2)C(=O)/C/1=C\c1ccccc1OC

InChI:

InChI=1/C21H20O6/c1-4-25-21(23)13(2)26-15-9-10-16-18(12-15)27-19(20(16)22)11-14-7-5-6-8-17(14)24-3/h5-13H,4H2,1-3H3/b19-11-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.83 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.71184	SlogP: 3.6418	Reactive groups: 1

Topological Properties
Globularity: 0.0165738	Sterimol/B1: 2.39267	Sterimol/B2: 4.37385	Sterimol/B3: 4.49481
Sterimol/B4: 5.82651	Sterimol/L: 21.3506

Surface and Volume Properties
Accessible surface: 667.162	Positive charged surface: 431.037	Negative charged surface: 236.125	Volume: 350.75
Hydrophobic surface: 532.237	Hydrophilic surface: 134.925

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

MMs01784182
IBS-ZINC02098098