MMsINC Database Search


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

MMsINC code: MMs02990042

Type: Neutral
Formula: C₁₅H₁₂Br₂O

SMILES:

BrC(Br)=Cc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C15H12Br2O/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5587 kcal/mol

Physical Properties
Molecular Weight: 368.068 g/mol	logS: -5.99111	SlogP: 5.7291	Reactive groups: 0

Topological Properties
Globularity: 0.0580052	Sterimol/B1: 3.34012	Sterimol/B2: 3.62987	Sterimol/B3: 3.9965
Sterimol/B4: 4.014	Sterimol/L: 17.8504

Surface and Volume Properties
Accessible surface: 535.008	Positive charged surface: 210.217	Negative charged surface: 324.791	Volume: 279.375
Hydrophobic surface: 523.534	Hydrophilic surface: 11.474

Pharmacophoric Properties
Hydrogen bond donors: 0	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.