MMsINC Database Search


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MMsINC code: MMs02366498

Type: Neutral
Formula: C₂₂H₁₇BrO₂

SMILES:

BrC(C(C(=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H17BrO2/c23-20(22(25)18-14-8-3-9-15-18)19(16-10-4-1-5-11-16)21(24)17-12-6-2-7-13-17/h1-15,19-20H/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9193 kcal/mol

Physical Properties
Molecular Weight: 393.28 g/mol	logS: -6.5865	SlogP: 5.7194	Reactive groups: 1

Topological Properties
Globularity: 0.131851	Sterimol/B1: 2.517	Sterimol/B2: 3.43306	Sterimol/B3: 4.90006
Sterimol/B4: 8.84597	Sterimol/L: 16.6479

Surface and Volume Properties
Accessible surface: 598.724	Positive charged surface: 272.491	Negative charged surface: 326.233	Volume: 346.625
Hydrophobic surface: 504.052	Hydrophilic surface: 94.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.