MMsINC Database Search


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MMsINC code: MMs02369849

Type: Neutral
Formula: C₂₁H₁₆Br₂O

SMILES:

BrC(C(Br)C(=O)c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H16Br2O/c22-19(17-9-5-2-6-10-17)20(23)21(24)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14,19-20H/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.263 kcal/mol

Physical Properties
Molecular Weight: 444.166 g/mol	logS: -8.07113	SlogP: 6.9514	Reactive groups: 1

Topological Properties
Globularity: 0.0185797	Sterimol/B1: 3.54428	Sterimol/B2: 3.61745	Sterimol/B3: 4.00314
Sterimol/B4: 6.56533	Sterimol/L: 17.6922

Surface and Volume Properties
Accessible surface: 601.338	Positive charged surface: 230.661	Negative charged surface: 359.605	Volume: 353.25
Hydrophobic surface: 452.368	Hydrophilic surface: 148.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.