MMsINC Database Search


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

MMsINC code: MMs00848216

Type: Neutral
Formula: C₉H₉BrO₃

SMILES:

Brc1cc(C(OCC)=O)c(O)cc1

InChI:

InChI=1/C9H9BrO3/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1249 kcal/mol

Physical Properties
Molecular Weight: 245.072 g/mol	logS: -2.82226	SlogP: 2.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0205733	Sterimol/B1: 2.40554	Sterimol/B2: 2.47316	Sterimol/B3: 4.88746
Sterimol/B4: 4.99279	Sterimol/L: 12.374

Surface and Volume Properties
Accessible surface: 408.496	Positive charged surface: 210.243	Negative charged surface: 198.253	Volume: 189.25
Hydrophobic surface: 311.74	Hydrophilic surface: 96.756

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.