MMsINC Database Search


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MMsINC code: MMs02261444

Type: Neutral
Formula: C₂₂H₂₉BrO₂

SMILES:

BrCCCCCCCCCCOc1cc(ccc1)-c1cc(O)ccc1

InChI:

InChI=1/C22H29BrO2/c23-15-7-5-3-1-2-4-6-8-16-25-22-14-10-12-20(18-22)19-11-9-13-21(24)17-19/h9-14,17-18,24H,1-8,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1377 kcal/mol

Physical Properties
Molecular Weight: 405.376 g/mol	logS: -7.46118	SlogP: 6.9537	Reactive groups: 1

Topological Properties
Globularity: 0.00713422	Sterimol/B1: 2.36432	Sterimol/B2: 2.44637	Sterimol/B3: 2.56475
Sterimol/B4: 7.48078	Sterimol/L: 26.4413

Surface and Volume Properties
Accessible surface: 737.827	Positive charged surface: 446.66	Negative charged surface: 280.097	Volume: 389.375
Hydrophobic surface: 585.435	Hydrophilic surface: 152.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.