MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01261262

Type: Neutral
Formula: C₁₆H₂₀BrNO₃

SMILES:

Brc1ccc(cc1)CC(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C16H20BrNO3/c17-13-8-6-12(7-9-13)10-16(20)21-11-15(19)18-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.935 kcal/mol

Physical Properties
Molecular Weight: 354.244 g/mol	logS: -4.56218	SlogP: 2.98367	Reactive groups: 1

Topological Properties
Globularity: 0.0343704	Sterimol/B1: 2.62137	Sterimol/B2: 3.32056	Sterimol/B3: 3.88693
Sterimol/B4: 5.02572	Sterimol/L: 20.153

Surface and Volume Properties
Accessible surface: 594.676	Positive charged surface: 362.331	Negative charged surface: 232.345	Volume: 304
Hydrophobic surface: 513.705	Hydrophilic surface: 80.971

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.