MMsINC Database Search


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

MMsINC code: MMs02195136

Type: Neutral
Formula: C₁₈H₂₃BrO

SMILES:

Brc1ccc(cc1)\C=C\1/C(=O)C(CCC/1C)(C(C)C)C

InChI:

InChI=1/C18H23BrO/c1-12(2)18(4)10-9-13(3)16(17(18)20)11-14-5-7-15(19)8-6-14/h5-8,11-13H,9-10H2,1-4H3/b16-11-/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.815 kcal/mol

Physical Properties
Molecular Weight: 335.285 g/mol	logS: -5.87446	SlogP: 5.4938	Reactive groups: 1

Topological Properties
Globularity: 0.226865	Sterimol/B1: 2.31719	Sterimol/B2: 3.72412	Sterimol/B3: 3.93133
Sterimol/B4: 8.36521	Sterimol/L: 13.5063

Surface and Volume Properties
Accessible surface: 523.193	Positive charged surface: 289.321	Negative charged surface: 233.871	Volume: 307.875
Hydrophobic surface: 449.428	Hydrophilic surface: 73.765

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.