MMsINC Database Search


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MMsINC code: MMs00537138

Type: Neutral
Formula: C₂₁H₂₃BrO

SMILES:

Brc1ccc(cc1)C(=O)CC(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H23BrO/c22-19-13-11-18(12-14-19)21(23)15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17,20H,2,5-6,9-10,15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2487 kcal/mol

Physical Properties
Molecular Weight: 371.318 g/mol	logS: -7.48075	SlogP: 6.386	Reactive groups: 0

Topological Properties
Globularity: 0.111245	Sterimol/B1: 2.51754	Sterimol/B2: 3.4794	Sterimol/B3: 4.28575
Sterimol/B4: 9.49634	Sterimol/L: 16.3838

Surface and Volume Properties
Accessible surface: 601.566	Positive charged surface: 333.894	Negative charged surface: 267.672	Volume: 343.25
Hydrophobic surface: 583.43	Hydrophilic surface: 18.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.