MMsINC Database Search


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

MMsINC code: MMs02311942

Type: Neutral
Formula: C₁₄H₁₃BrO₂

SMILES:

BrCCOC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C14H13BrO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5304 kcal/mol

Physical Properties
Molecular Weight: 293.16 g/mol	logS: -4.79949	SlogP: 3.32037	Reactive groups: 1

Topological Properties
Globularity: 0.0693146	Sterimol/B1: 2.70017	Sterimol/B2: 2.7364	Sterimol/B3: 3.58313
Sterimol/B4: 7.20667	Sterimol/L: 13.5819

Surface and Volume Properties
Accessible surface: 489.554	Positive charged surface: 249.144	Negative charged surface: 231.568	Volume: 247.125
Hydrophobic surface: 372.532	Hydrophilic surface: 117.022

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.