MMsINC Database Search


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MMsINC code: MMs03196932

Type: Neutral
Formula: C₁₇H₁₅BrO₂

SMILES:

Brc1ccc(cc1)\C=C\C(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H15BrO2/c1-2-20-16-10-6-14(7-11-16)17(19)12-5-13-3-8-15(18)9-4-13/h3-12H,2H2,1H3/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7736 kcal/mol

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

Topological Properties
Globularity: 0.00461884	Sterimol/B1: 2.3745	Sterimol/B2: 2.37598	Sterimol/B3: 3.64811
Sterimol/B4: 6.35723	Sterimol/L: 18.099

Surface and Volume Properties
Accessible surface: 559.687	Positive charged surface: 261.352	Negative charged surface: 298.336	Volume: 292.125
Hydrophobic surface: 493.54	Hydrophilic surface: 66.147

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.