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MMsINC code: MMs00660624

Type: Neutral
Formula: C₁₆H₂₂BrNO₃

SMILES:

Brc1cc(ccc1OCC(=O)NCC1OCCC1)C(C)C

InChI:

InChI=1/C16H22BrNO3/c1-11(2)12-5-6-15(14(17)8-12)21-10-16(19)18-9-13-4-3-7-20-13/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8238 kcal/mol

Physical Properties
Molecular Weight: 356.26 g/mol	logS: -4.8976	SlogP: 3.2465	Reactive groups: 0

Topological Properties
Globularity: 0.0292018	Sterimol/B1: 2.20458	Sterimol/B2: 3.02507	Sterimol/B3: 4.85685
Sterimol/B4: 6.13554	Sterimol/L: 19.1723

Surface and Volume Properties
Accessible surface: 603.319	Positive charged surface: 389.445	Negative charged surface: 213.874	Volume: 313.375
Hydrophobic surface: 503.51	Hydrophilic surface: 99.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.