MMsINC Database Search


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MMsINC code: MMs00859772

Type: Neutral
Formula: C₁₉H₁₅BrO₅

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OC(=O)CCC)c2)C1=O

InChI:

InChI=1/C19H15BrO5/c1-2-5-18(21)24-12-8-9-13-16(10-12)23-11-17(19(13)22)25-15-7-4-3-6-14(15)20/h3-4,6-11H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5159 kcal/mol

Physical Properties
Molecular Weight: 403.228 g/mol	logS: -6.46143	SlogP: 4.6501	Reactive groups: 1

Topological Properties
Globularity: 0.0394784	Sterimol/B1: 2.54439	Sterimol/B2: 3.64285	Sterimol/B3: 4.46437
Sterimol/B4: 6.55583	Sterimol/L: 18.6898

Surface and Volume Properties
Accessible surface: 616.88	Positive charged surface: 313.041	Negative charged surface: 303.839	Volume: 329.375
Hydrophobic surface: 520.979	Hydrophilic surface: 95.901

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.