MMsINC Database Search


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

MMsINC code: MMs02618214

Type: Neutral
Formula: C₁₆H₁₅BrO₂

SMILES:

Brc1ccc(cc1)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C16H15BrO2/c1-2-16(18)13-5-9-15(10-6-13)19-11-12-3-7-14(17)8-4-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4306 kcal/mol

Physical Properties
Molecular Weight: 319.198 g/mol	logS: -4.80759	SlogP: 4.8872	Reactive groups: 0

Topological Properties
Globularity: 0.0440579	Sterimol/B1: 2.54769	Sterimol/B2: 3.61772	Sterimol/B3: 3.6188
Sterimol/B4: 4.74789	Sterimol/L: 18.779

Surface and Volume Properties
Accessible surface: 541.308	Positive charged surface: 268.482	Negative charged surface: 272.826	Volume: 276.75
Hydrophobic surface: 478.691	Hydrophilic surface: 62.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.