MMsINC Database Search


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MMsINC code: MMs01755561

Type: Neutral
Formula: C₂₀H₁₉BrO₄

SMILES:

Brc1ccccc1COc1cc2c(oc(C)c2C(OC(C)C)=O)cc1

InChI:

InChI=1/C20H19BrO4/c1-12(2)24-20(22)19-13(3)25-18-9-8-15(10-16(18)19)23-11-14-6-4-5-7-17(14)21/h4-10,12H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7595 kcal/mol

Physical Properties
Molecular Weight: 403.272 g/mol	logS: -7.08842	SlogP: 5.91432	Reactive groups: 0

Topological Properties
Globularity: 0.0221823	Sterimol/B1: 3.06976	Sterimol/B2: 3.37348	Sterimol/B3: 3.62864
Sterimol/B4: 8.29633	Sterimol/L: 17.3916

Surface and Volume Properties
Accessible surface: 648.626	Positive charged surface: 321.864	Negative charged surface: 321.226	Volume: 350.875
Hydrophobic surface: 561.293	Hydrophilic surface: 87.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.