MMsINC Database Search


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MMsINC code: MMs02123636

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1091 kcal/mol

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

Topological Properties
Globularity: 0.0555591	Sterimol/B1: 2.47844	Sterimol/B2: 2.89113	Sterimol/B3: 4.39034
Sterimol/B4: 6.44892	Sterimol/L: 14.1761

Surface and Volume Properties
Accessible surface: 463.859	Positive charged surface: 260.429	Negative charged surface: 203.43	Volume: 229
Hydrophobic surface: 353.671	Hydrophilic surface: 110.188

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

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Ions/Tautomers related molecules: no related molecules available.