MMsINC Database Search


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MMsINC code: MMs00708557

Type: Neutral
Formula: C₁₁H₁₅BrO₃

SMILES:

BrCCOCCOc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6875 kcal/mol

Physical Properties
Molecular Weight: 275.142 g/mol	logS: -2.72181	SlogP: 2.4855	Reactive groups: 1

Topological Properties
Globularity: 0.0556831	Sterimol/B1: 3.15553	Sterimol/B2: 3.91941	Sterimol/B3: 4.31316
Sterimol/B4: 4.5451	Sterimol/L: 15.8935

Surface and Volume Properties
Accessible surface: 495.137	Positive charged surface: 324.013	Negative charged surface: 171.124	Volume: 232.375
Hydrophobic surface: 386.902	Hydrophilic surface: 108.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.