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MMsINC code: MMs00845439

Type: Ionized
Formula: C₁₅H₁₇BrNO₃-

SMILES:

Brc1cc(C)c(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C15H18BrNO3/c1-9-8-10(16)6-7-13(9)17-14(18)11-4-2-3-5-12(11)15(19)20/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9361 kcal/mol

Physical Properties
Molecular Weight: 339.209 g/mol	logS: -4.1899	SlogP: 2.25232	Reactive groups: 0

Topological Properties
Globularity: 0.0906173	Sterimol/B1: 2.93483	Sterimol/B2: 3.09498	Sterimol/B3: 3.70864
Sterimol/B4: 6.71482	Sterimol/L: 14.8819

Surface and Volume Properties
Accessible surface: 503.416	Positive charged surface: 267.218	Negative charged surface: 236.198	Volume: 284
Hydrophobic surface: 433.192	Hydrophilic surface: 70.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00845438
CHEMDIV-ZINC00242513