MMsINC Database Search


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

MMsINC code: MMs00009307

Type: Neutral
Formula: C₁₆H₁₅BrO₂

SMILES:

BrC(C(=O)c1ccc(OCc2ccccc2)cc1)C

InChI:

InChI=1/C16H15BrO2/c1-12(17)16(18)14-7-9-15(10-8-14)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4745 kcal/mol

Physical Properties
Molecular Weight: 319.198 g/mol	logS: -4.92881	SlogP: 4.918	Reactive groups: 0

Topological Properties
Globularity: 0.0586053	Sterimol/B1: 2.26395	Sterimol/B2: 3.0682	Sterimol/B3: 4.91171
Sterimol/B4: 5.26154	Sterimol/L: 16.3291

Surface and Volume Properties
Accessible surface: 533.32	Positive charged surface: 259.085	Negative charged surface: 274.235	Volume: 273.5
Hydrophobic surface: 392.784	Hydrophilic surface: 140.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.