MMsINC Database Search


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MMsINC code: MMs03196849

Type: Neutral
Formula: C₁₈H₁₇BrO₃

SMILES:

Brc1cc(\C=C\C(=O)c2ccc(OCC)cc2)c(OC)cc1

InChI:

InChI=1/C18H17BrO3/c1-3-22-16-8-4-13(5-9-16)17(20)10-6-14-12-15(19)7-11-18(14)21-2/h4-12H,3H2,1-2H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3337 kcal/mol

Physical Properties
Molecular Weight: 361.235 g/mol	logS: -5.48187	SlogP: 4.7525	Reactive groups: 1

Topological Properties
Globularity: 0.00545556	Sterimol/B1: 2.3763	Sterimol/B2: 2.37946	Sterimol/B3: 5.57868
Sterimol/B4: 5.87734	Sterimol/L: 17.8006

Surface and Volume Properties
Accessible surface: 602.573	Positive charged surface: 322.87	Negative charged surface: 279.703	Volume: 312.875
Hydrophobic surface: 533.773	Hydrophilic surface: 68.8

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.