MMsINC Database Search


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

MMsINC code: MMs00047846

Type: Neutral
Formula: C₁₃H₁₁BrO₃

SMILES:

BrC(Cc1c2OC(=O)C=C(c2ccc1O)C)=C

InChI:

InChI=1/C13H11BrO3/c1-7-5-12(16)17-13-9(7)3-4-11(15)10(13)6-8(2)14/h3-5,15H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9071 kcal/mol

Physical Properties
Molecular Weight: 295.132 g/mol	logS: -4.42979	SlogP: 3.27447	Reactive groups: 0

Topological Properties
Globularity: 0.0826063	Sterimol/B1: 3.08066	Sterimol/B2: 3.27841	Sterimol/B3: 4.28277
Sterimol/B4: 5.85609	Sterimol/L: 12.1868

Surface and Volume Properties
Accessible surface: 440.713	Positive charged surface: 212.25	Negative charged surface: 228.463	Volume: 236.375
Hydrophobic surface: 326.029	Hydrophilic surface: 114.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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.