MMsINC Database Search


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MMsINC code: MMs00746144

Type: Neutral
Formula: C₁₈H₂₁BrO₃

SMILES:

Brc1cc(C)c(cc1OCCCOc1ccc(OC)cc1)C

InChI:

InChI=1/C18H21BrO3/c1-13-11-17(19)18(12-14(13)2)22-10-4-9-21-16-7-5-15(20-3)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3928 kcal/mol

Physical Properties
Molecular Weight: 365.267 g/mol	logS: -5.57036	SlogP: 4.92244	Reactive groups: 0

Topological Properties
Globularity: 0.00870087	Sterimol/B1: 1.969	Sterimol/B2: 2.37864	Sterimol/B3: 2.51207
Sterimol/B4: 8.33001	Sterimol/L: 19.4039

Surface and Volume Properties
Accessible surface: 628.597	Positive charged surface: 379.437	Negative charged surface: 249.16	Volume: 325.875
Hydrophobic surface: 610.739	Hydrophilic surface: 17.858

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.