MMsINC Database Search


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

MMsINC code: MMs02123635

Type: Neutral
Formula: C₁₁H₁₅BrO₃

SMILES:

Brc1ccccc1COCC(O)(CO)C

InChI:

InChI=1/C11H15BrO3/c1-11(14,7-13)8-15-6-9-4-2-3-5-10(9)12/h2-5,13-14H,6-8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1172 kcal/mol

Physical Properties
Molecular Weight: 275.142 g/mol	logS: -2.5136	SlogP: 1.9754	Reactive groups: 0

Topological Properties
Globularity: 0.0572879	Sterimol/B1: 2.44522	Sterimol/B2: 2.94433	Sterimol/B3: 4.4572
Sterimol/B4: 6.39566	Sterimol/L: 14.1796

Surface and Volume Properties
Accessible surface: 464.027	Positive charged surface: 259.599	Negative charged surface: 204.428	Volume: 228.875
Hydrophobic surface: 354.728	Hydrophilic surface: 109.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.