MMsINC Database Search


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MMsINC code: MMs02323204

Type: Neutral
Formula: C₁₁H₁₃BrO₂

SMILES:

BrC(CC(OCC)=O)c1ccccc1

InChI:

InChI=1/C11H13BrO2/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4524 kcal/mol

Physical Properties
Molecular Weight: 257.127 g/mol	logS: -3.06927	SlogP: 3.1713	Reactive groups: 1

Topological Properties
Globularity: 0.0602473	Sterimol/B1: 2.53938	Sterimol/B2: 3.41356	Sterimol/B3: 4.17768
Sterimol/B4: 5.54531	Sterimol/L: 14.7612

Surface and Volume Properties
Accessible surface: 444.029	Positive charged surface: 243.21	Negative charged surface: 200.819	Volume: 215.625
Hydrophobic surface: 319.185	Hydrophilic surface: 124.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.