MMsINC Database Search


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

MMsINC code: MMs03125272

Type: Ionized
Formula: C₁₁H₁₆BrNO₃

SMILES:

Brc1ccc(cc1)C[NH2+]C(C[O-])(CO)CO

InChI:

InChI=1/C11H15BrNO3/c12-10-3-1-9(2-4-10)5-13-11(6-14,7-15)8-16/h1-4,13-15H,5-8H2/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9691 kcal/mol

Physical Properties
Molecular Weight: 290.157 g/mol	logS: -1.65528	SlogP: -0.0672	Reactive groups: 0

Topological Properties
Globularity: 0.122536	Sterimol/B1: 2.76036	Sterimol/B2: 3.4823	Sterimol/B3: 4.21756
Sterimol/B4: 5.22436	Sterimol/L: 14.3532

Surface and Volume Properties
Accessible surface: 463.944	Positive charged surface: 245.671	Negative charged surface: 218.273	Volume: 240
Hydrophobic surface: 331.607	Hydrophilic surface: 132.337

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

MMs03125271
PUBCHEM-ZINC04480777