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MMsINC code: MMs00853775

Type: Ionized
Formula: C₁₆H₁₇BrNO₂-

SMILES:

Brc1ccc(cc1)-c1n(C(C)C)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H18BrNO2/c1-11(2)18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9,11H,8,10H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0618 kcal/mol

Physical Properties
Molecular Weight: 335.221 g/mol	logS: -4.18826	SlogP: 3.27647	Reactive groups: 0

Topological Properties
Globularity: 0.149618	Sterimol/B1: 2.50378	Sterimol/B2: 2.50722	Sterimol/B3: 4.76498
Sterimol/B4: 6.84977	Sterimol/L: 16.3797

Surface and Volume Properties
Accessible surface: 532.828	Positive charged surface: 252.074	Negative charged surface: 280.754	Volume: 293.125
Hydrophobic surface: 403.456	Hydrophilic surface: 129.372

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00853774
CHEMDIV-ZINC00470074