MMsINC Database Search


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

MMsINC code: MMs02230544

Type: Neutral
Formula: C₁₅H₁₅BrO

SMILES:

BrC(C(OC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15BrO/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,14-15H,1H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5795 kcal/mol

Physical Properties
Molecular Weight: 291.188 g/mol	logS: -4.36251	SlogP: 4.7013	Reactive groups: 0

Topological Properties
Globularity: 0.120706	Sterimol/B1: 2.2405	Sterimol/B2: 2.51403	Sterimol/B3: 6.03575
Sterimol/B4: 6.22703	Sterimol/L: 14.239

Surface and Volume Properties
Accessible surface: 469.135	Positive charged surface: 269.17	Negative charged surface: 199.965	Volume: 257.25
Hydrophobic surface: 407.585	Hydrophilic surface: 61.55

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.