MMsINC Database Search


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

MMsINC code: MMs03105560

Type: Ionized
Formula: C₁₁H₁₃BrNO₃-

SMILES:

Brc1cc(C(N)C(=O)[O-])c(OCCC)cc1

InChI:

InChI=1/C11H14BrNO3/c1-2-5-16-9-4-3-7(12)6-8(9)10(13)11(14)15/h3-4,6,10H,2,5,13H2,1H3,(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1249 kcal/mol

Physical Properties
Molecular Weight: 287.133 g/mol	logS: -2.97584	SlogP: 1.0831	Reactive groups: 0

Topological Properties
Globularity: 0.103023	Sterimol/B1: 2.77239	Sterimol/B2: 3.59455	Sterimol/B3: 4.67445
Sterimol/B4: 5.10726	Sterimol/L: 13.2954

Surface and Volume Properties
Accessible surface: 458.261	Positive charged surface: 224.13	Negative charged surface: 234.131	Volume: 233.5
Hydrophobic surface: 311.627	Hydrophilic surface: 146.634

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

MMs03105559
PUBCHEM-ZINC04237711