MMsINC Database Search


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MMsINC code: MMs03770842

Type: Neutral
Formula: C₂₂H₂₅BrO

SMILES:

Brc1ccc(cc1)-c1ccc(cc1)C(=O)C1CC(CCC1)CCC

InChI:

InChI=1/C22H25BrO/c1-2-4-16-5-3-6-20(15-16)22(24)19-9-7-17(8-10-19)18-11-13-21(23)14-12-18/h7-14,16,20H,2-6,15H2,1H3/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7866 kcal/mol

Physical Properties
Molecular Weight: 385.345 g/mol	logS: -8.60674	SlogP: 6.9053	Reactive groups: 0

Topological Properties
Globularity: 0.093722	Sterimol/B1: 2.08427	Sterimol/B2: 3.63568	Sterimol/B3: 3.98789
Sterimol/B4: 8.84314	Sterimol/L: 17.8777

Surface and Volume Properties
Accessible surface: 624.865	Positive charged surface: 333.67	Negative charged surface: 280.838	Volume: 359
Hydrophobic surface: 585.214	Hydrophilic surface: 39.651

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.