MMsINC Database Search


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MMsINC code: MMs00737796

Type: Neutral
Formula: C₁₁H₁₅BrO₂

SMILES:

BrCCOCCOc1ccc(cc1)C

InChI:

InChI=1/C11H15BrO2/c1-10-2-4-11(5-3-10)14-9-8-13-7-6-12/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0447 kcal/mol

Physical Properties
Molecular Weight: 259.143 g/mol	logS: -3.14535	SlogP: 2.78532	Reactive groups: 1

Topological Properties
Globularity: 0.0549297	Sterimol/B1: 3.35985	Sterimol/B2: 3.62068	Sterimol/B3: 3.82881
Sterimol/B4: 4.36548	Sterimol/L: 14.7906

Surface and Volume Properties
Accessible surface: 479.28	Positive charged surface: 288.012	Negative charged surface: 191.268	Volume: 224.875
Hydrophobic surface: 383.115	Hydrophilic surface: 96.165

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.