MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03444891

Type: Neutral
Formula: C₁₉H₂₃BrO

SMILES:

Brc1ccc(cc1)C(C)(C)c1cc(C(C)C)c(O)cc1C

InChI:

InChI=1/C19H23BrO/c1-12(2)16-11-17(13(3)10-18(16)21)19(4,5)14-6-8-15(20)9-7-14/h6-12,21H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.833 kcal/mol

Physical Properties
Molecular Weight: 347.296 g/mol	logS: -6.92497	SlogP: 5.91242	Reactive groups: 0

Topological Properties
Globularity: 0.244906	Sterimol/B1: 2.56925	Sterimol/B2: 2.90762	Sterimol/B3: 6.24312
Sterimol/B4: 6.75583	Sterimol/L: 14.4146

Surface and Volume Properties
Accessible surface: 546.276	Positive charged surface: 295.404	Negative charged surface: 250.872	Volume: 319.25
Hydrophobic surface: 433.625	Hydrophilic surface: 112.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.