MMsINC Database Search


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MMsINC code: MMs00053392

Type: Neutral
Formula: C₁₇H₁₉BrO₂

SMILES:

BrCCCCOc1ccc(cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C17H19BrO2/c1-19-16-8-4-14(5-9-16)15-6-10-17(11-7-15)20-13-3-2-12-18/h4-11H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1165 kcal/mol

Physical Properties
Molecular Weight: 335.241 g/mol	logS: -5.40909	SlogP: 4.9161	Reactive groups: 1

Topological Properties
Globularity: 0.00817778	Sterimol/B1: 2.37478	Sterimol/B2: 2.37741	Sterimol/B3: 4.28664
Sterimol/B4: 4.33519	Sterimol/L: 21.108

Surface and Volume Properties
Accessible surface: 588.821	Positive charged surface: 332.652	Negative charged surface: 244.514	Volume: 301
Hydrophobic surface: 476.356	Hydrophilic surface: 112.465

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.