MMsINC Database Search


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MMsINC code: MMs01563791

Type: Neutral
Formula: C₁₆H₂₀BrNO₃

SMILES:

Brc1ccc(cc1)CC(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C16H20BrNO3/c1-11(16(20)18-14-4-2-3-5-14)21-15(19)10-12-6-8-13(17)9-7-12/h6-9,11,14H,2-5,10H2,1H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0999 kcal/mol

Physical Properties
Molecular Weight: 354.244 g/mol	logS: -4.37417	SlogP: 2.98207	Reactive groups: 1

Topological Properties
Globularity: 0.0492246	Sterimol/B1: 2.14071	Sterimol/B2: 3.28578	Sterimol/B3: 4.21817
Sterimol/B4: 5.89643	Sterimol/L: 18.9179

Surface and Volume Properties
Accessible surface: 594.174	Positive charged surface: 340.044	Negative charged surface: 254.13	Volume: 310
Hydrophobic surface: 508.145	Hydrophilic surface: 86.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.