MMsINC Database Search


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MMsINC code: MMs00737509

Type: Neutral
Formula: C₁₀H₁₃BrO₂

SMILES:

BrCCOCCOc1ccccc1

InChI:

InChI=1/C10H13BrO2/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3824 kcal/mol

Physical Properties
Molecular Weight: 245.116 g/mol	logS: -2.67143	SlogP: 2.4769	Reactive groups: 1

Topological Properties
Globularity: 0.0666876	Sterimol/B1: 3.46255	Sterimol/B2: 3.60054	Sterimol/B3: 3.90841
Sterimol/B4: 4.3416	Sterimol/L: 13.8395

Surface and Volume Properties
Accessible surface: 451.77	Positive charged surface: 262.469	Negative charged surface: 189.301	Volume: 207
Hydrophobic surface: 353.935	Hydrophilic surface: 97.835

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.