MMsINC Database Search


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MMsINC code: MMs02996756

Type: Neutral
Formula: C₂₃H₂₀Br₂O

SMILES:

BrC(C(Br)C(=O)c1ccc(cc1)CCc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20Br2O/c24-21(19-9-5-2-6-10-19)22(25)23(26)20-15-13-18(14-16-20)12-11-17-7-3-1-4-8-17/h1-10,13-16,21-22H,11-12H2/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.059 kcal/mol

Physical Properties
Molecular Weight: 472.22 g/mol	logS: -8.13605	SlogP: 7.06954	Reactive groups: 1

Topological Properties
Globularity: 0.0203832	Sterimol/B1: 3.73648	Sterimol/B2: 3.82593	Sterimol/B3: 3.90508
Sterimol/B4: 6.46251	Sterimol/L: 19.8099

Surface and Volume Properties
Accessible surface: 658.059	Positive charged surface: 294.518	Negative charged surface: 363.54	Volume: 389.625
Hydrophobic surface: 509.715	Hydrophilic surface: 148.344

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: 0

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Ions/Tautomers related molecules: no related molecules available.