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MMsINC code: MMs00676743

Type: Ionized
Formula: C₁₆H₁₉BrNO₃-

SMILES:

Brc1cc(NC(=O)CCC2CCCCC2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H20BrNO3/c17-12-7-8-13(16(20)21)14(10-12)18-15(19)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3345 kcal/mol

Physical Properties
Molecular Weight: 353.236 g/mol	logS: -6.10562	SlogP: 3.1116	Reactive groups: 0

Topological Properties
Globularity: 0.0283028	Sterimol/B1: 3.07603	Sterimol/B2: 3.27703	Sterimol/B3: 4.97711
Sterimol/B4: 5.63316	Sterimol/L: 16.9227

Surface and Volume Properties
Accessible surface: 565.004	Positive charged surface: 314.305	Negative charged surface: 250.698	Volume: 302.125
Hydrophobic surface: 454.811	Hydrophilic surface: 110.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

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Parent related molecule:

MMs00676742
CHEMBRIDGE-ZINC01163274