MMsINC Database Search


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

MMsINC code: MMs00013332

Type: Neutral
Formula: C₁₄H₁₈BrNO₄

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)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.648 kcal/mol

Physical Properties
Molecular Weight: 344.205 g/mol	logS: -3.73716	SlogP: 2.96947	Reactive groups: 0

Topological Properties
Globularity: 0.14848	Sterimol/B1: 4.06576	Sterimol/B2: 4.13055	Sterimol/B3: 5.47788
Sterimol/B4: 6.01213	Sterimol/L: 12.3077

Surface and Volume Properties
Accessible surface: 539.646	Positive charged surface: 287.245	Negative charged surface: 252.4	Volume: 285.375
Hydrophobic surface: 374.277	Hydrophilic surface: 165.369

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00013333
ACROSORGANICS-ZINC02244129