MMsINC Database Search


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MMsINC code: MMs02676623

Type: Neutral
Formula: C₁₅H₁₃BrO₂

SMILES:

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

InChI:

InChI=1/C15H13BrO2/c1-2-18-14-9-5-12(6-10-14)15(17)11-3-7-13(16)8-4-11/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3471 kcal/mol

Physical Properties
Molecular Weight: 305.171 g/mol	logS: -4.92567	SlogP: 4.0788	Reactive groups: 0

Topological Properties
Globularity: 0.022779	Sterimol/B1: 2.64509	Sterimol/B2: 3.01707	Sterimol/B3: 3.6223
Sterimol/B4: 5.11433	Sterimol/L: 16.8654

Surface and Volume Properties
Accessible surface: 510.34	Positive charged surface: 245.495	Negative charged surface: 264.845	Volume: 258.875
Hydrophobic surface: 444.039	Hydrophilic surface: 66.301

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.