MMsINC Database Search


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

MMsINC code: MMs01820712

Type: Neutral
Formula: C₁₀H₁₁BrO₃

SMILES:

BrCCOc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C10H11BrO3/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3816 kcal/mol

Physical Properties
Molecular Weight: 259.099 g/mol	logS: -2.91052	SlogP: 2.2469	Reactive groups: 1

Topological Properties
Globularity: 0.0217708	Sterimol/B1: 2.49375	Sterimol/B2: 2.50806	Sterimol/B3: 3.66878
Sterimol/B4: 4.9664	Sterimol/L: 14.5516

Surface and Volume Properties
Accessible surface: 444.161	Positive charged surface: 259.679	Negative charged surface: 184.482	Volume: 208
Hydrophobic surface: 308.11	Hydrophilic surface: 136.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.