MMsINC Database Search


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

MMsINC code: MMs00013329

Type: Ionized
Formula: C₁₄H₁₇BrNO₄-

SMILES:

Brc1ccccc1CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7301 kcal/mol

Physical Properties
Molecular Weight: 343.197 g/mol	logS: -3.99761	SlogP: 1.63477	Reactive groups: 0

Topological Properties
Globularity: 0.18651	Sterimol/B1: 3.52988	Sterimol/B2: 4.29908	Sterimol/B3: 4.41235
Sterimol/B4: 7.22831	Sterimol/L: 12.516

Surface and Volume Properties
Accessible surface: 512.029	Positive charged surface: 268.481	Negative charged surface: 243.548	Volume: 287.375
Hydrophobic surface: 355.968	Hydrophilic surface: 156.061

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

search links for this molecule:

Parent related molecule:

MMs00013328
ACROSORGANICS-ZINC02244126