MMsINC Database Search


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

MMsINC code: MMs00311737

Type: Neutral
Formula: C₁₉H₁₃BrO₂

SMILES:

Brc1ccc(cc1)-c1oc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C19H13BrO2/c20-16-8-6-15(7-9-16)19-13-11-17(22-19)10-12-18(21)14-4-2-1-3-5-14/h1-13H/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1173 kcal/mol

Physical Properties
Molecular Weight: 353.215 g/mol	logS: -7.20065	SlogP: 5.6052	Reactive groups: 1

Topological Properties
Globularity: 2.50928e-07	Sterimol/B1: 2.16317	Sterimol/B2: 2.16883	Sterimol/B3: 3.65471
Sterimol/B4: 7.50675	Sterimol/L: 17.7024

Surface and Volume Properties
Accessible surface: 579.073	Positive charged surface: 242.414	Negative charged surface: 336.659	Volume: 306.5
Hydrophobic surface: 541.774	Hydrophilic surface: 37.299

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.