MMsINC Database Search


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MMsINC code: MMs00859775

Type: Neutral
Formula: C₁₉H₁₅BrO₆

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OCC(OCC)=O)c2)C1=O

InChI:

InChI=1/C19H15BrO6/c1-2-23-18(21)11-24-12-7-8-13-16(9-12)25-10-17(19(13)22)26-15-6-4-3-5-14(15)20/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.004 kcal/mol

Physical Properties
Molecular Weight: 419.227 g/mol	logS: -6.17668	SlogP: 3.8865	Reactive groups: 1

Topological Properties
Globularity: 0.0254926	Sterimol/B1: 3.53775	Sterimol/B2: 3.72806	Sterimol/B3: 4.80074
Sterimol/B4: 4.8637	Sterimol/L: 21.2818

Surface and Volume Properties
Accessible surface: 644.388	Positive charged surface: 334.918	Negative charged surface: 309.47	Volume: 338.875
Hydrophobic surface: 529.589	Hydrophilic surface: 114.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.