MMsINC Database Search


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MMsINC code: MMs03197194

Type: Neutral
Formula: C₁₇H₁₅BrO₂

SMILES:

Brc1cc(ccc1)\C=C\C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H15BrO2/c1-2-20-16-9-7-14(8-10-16)17(19)11-6-13-4-3-5-15(18)12-13/h3-12H,2H2,1H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6885 kcal/mol

Physical Properties
Molecular Weight: 331.209 g/mol	logS: -5.43149	SlogP: 4.7439	Reactive groups: 1

Topological Properties
Globularity: 0.00468806	Sterimol/B1: 2.37529	Sterimol/B2: 2.37592	Sterimol/B3: 4.66226
Sterimol/B4: 6.33509	Sterimol/L: 17.3904

Surface and Volume Properties
Accessible surface: 558.365	Positive charged surface: 259.531	Negative charged surface: 298.834	Volume: 291.875
Hydrophobic surface: 492.7	Hydrophilic surface: 65.665

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.