MMsINC Database Search


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

MMsINC code: MMs00594292

Type: Neutral
Formula: C₁₆H₁₂BrNO

SMILES:

Brc1ccc(cc1)-c1oc(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C16H12BrNO/c1-11-2-4-12(5-3-11)15-10-18-16(19-15)13-6-8-14(17)9-7-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1292 kcal/mol

Physical Properties
Molecular Weight: 314.182 g/mol	logS: -6.84456	SlogP: 5.07952	Reactive groups: 0

Topological Properties
Globularity: 0.00291889	Sterimol/B1: 2.17025	Sterimol/B2: 2.51208	Sterimol/B3: 3.43564
Sterimol/B4: 5.19691	Sterimol/L: 17.7244

Surface and Volume Properties
Accessible surface: 521.822	Positive charged surface: 254.277	Negative charged surface: 267.545	Volume: 269.75
Hydrophobic surface: 495.92	Hydrophilic surface: 25.902

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.