MMsINC Database Search


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MMsINC code: MMs00717245

Type: Neutral
Formula: C₁₉H₁₇BrO₃

SMILES:

Brc1ccccc1COc1c2c(OC(=O)C=C2CC)cc(c1)C

InChI:

InChI=1/C19H17BrO3/c1-3-13-10-18(21)23-17-9-12(2)8-16(19(13)17)22-11-14-6-4-5-7-15(14)20/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.648 kcal/mol

Physical Properties
Molecular Weight: 373.246 g/mol	logS: -6.99921	SlogP: 5.31532	Reactive groups: 0

Topological Properties
Globularity: 0.0349528	Sterimol/B1: 2.02205	Sterimol/B2: 3.0387	Sterimol/B3: 3.55448
Sterimol/B4: 8.19403	Sterimol/L: 14.162

Surface and Volume Properties
Accessible surface: 556.058	Positive charged surface: 270.73	Negative charged surface: 285.328	Volume: 317.75
Hydrophobic surface: 467.808	Hydrophilic surface: 88.25

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.