MMsINC Database Search


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

MMsINC code: MMs01882474

Type: Neutral
Formula: C₁₂H₁₁BrO₃

SMILES:

Brc1oc2c(c1CC(O)=O)c(cc(c2)C)C

InChI:

InChI=1/C12H11BrO3/c1-6-3-7(2)11-8(5-10(14)15)12(13)16-9(11)4-6/h3-4H,5H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.108 kcal/mol

Physical Properties
Molecular Weight: 283.121 g/mol	logS: -5.21057	SlogP: 3.43921	Reactive groups: 0

Topological Properties
Globularity: 0.0734334	Sterimol/B1: 3.17836	Sterimol/B2: 3.31537	Sterimol/B3: 4.30939
Sterimol/B4: 5.78986	Sterimol/L: 12.3584

Surface and Volume Properties
Accessible surface: 435.685	Positive charged surface: 204.9	Negative charged surface: 227.589	Volume: 222.875
Hydrophobic surface: 340.467	Hydrophilic surface: 95.218

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01882475
IBS-ZINC04228014