MMsINC Database Search


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

MMsINC code: MMs02331789

Type: Neutral
Formula: C₁₆H₁₁BrO

SMILES:

BrCC(=O)c1c2c(c3c(cc2)cccc3)ccc1

InChI:

InChI=1/C16H11BrO/c17-10-16(18)15-7-3-6-13-12-5-2-1-4-11(12)8-9-14(13)15/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4722 kcal/mol

Physical Properties
Molecular Weight: 299.167 g/mol	logS: -6.53908	SlogP: 4.5706	Reactive groups: 1

Topological Properties
Globularity: 0.00588524	Sterimol/B1: 2.2597	Sterimol/B2: 2.48118	Sterimol/B3: 4.01792
Sterimol/B4: 5.50218	Sterimol/L: 14.7362

Surface and Volume Properties
Accessible surface: 466.036	Positive charged surface: 185.714	Negative charged surface: 258.18	Volume: 249.375
Hydrophobic surface: 350.039	Hydrophilic surface: 115.997

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.