MMsINC Database Search


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MMsINC code: MMs00768071

Type: Neutral
Formula: C₁₇H₁₅BrO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3367 kcal/mol

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

Topological Properties
Globularity: 0.00463698	Sterimol/B1: 2.3744	Sterimol/B2: 2.37608	Sterimol/B3: 3.70656
Sterimol/B4: 6.30719	Sterimol/L: 18.0659

Surface and Volume Properties
Accessible surface: 559.317	Positive charged surface: 260.49	Negative charged surface: 298.827	Volume: 293
Hydrophobic surface: 493.904	Hydrophilic surface: 65.413

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.