MMsINC Database Search


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

MMsINC code: MMs00003418

Type: Neutral
Formula: C₁₁H₁₁BrN₂O₂

SMILES:

Brc1cc2c([nH]cc2CC(N)C(O)=O)cc1

InChI:

InChI=1/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5065 kcal/mol

Physical Properties
Molecular Weight: 283.125 g/mol	logS: -2.4874	SlogP: 1.88477	Reactive groups: 0

Topological Properties
Globularity: 0.0627778	Sterimol/B1: 3.05562	Sterimol/B2: 3.09365	Sterimol/B3: 4.88421
Sterimol/B4: 5.32885	Sterimol/L: 12.9303

Surface and Volume Properties
Accessible surface: 444.539	Positive charged surface: 219.664	Negative charged surface: 220.724	Volume: 223.5
Hydrophobic surface: 265.49	Hydrophilic surface: 179.049

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.