MMsINC Database Search


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MMsINC code: MMs03197201

Type: Neutral
Formula: C₁₇H₁₅BrO₂

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6732 kcal/mol

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

Topological Properties
Globularity: 0.00564197	Sterimol/B1: 1.969	Sterimol/B2: 2.37738	Sterimol/B3: 2.37948
Sterimol/B4: 8.24271	Sterimol/L: 17.4106

Surface and Volume Properties
Accessible surface: 556.483	Positive charged surface: 259.811	Negative charged surface: 296.672	Volume: 290.75
Hydrophobic surface: 496.437	Hydrophilic surface: 60.046

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.