MMsINC Database Search


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

MMsINC code: MMs01483959

Type: Neutral
Formula: C₁₂H₁₁BrN₂O₄

SMILES:

Brc1cc(cnc1)C(OCC(=O)N1CCCC1=O)=O

InChI:

InChI=1/C12H11BrN2O4/c13-9-4-8(5-14-6-9)12(18)19-7-11(17)15-3-1-2-10(15)16/h4-6H,1-3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1542 kcal/mol

Physical Properties
Molecular Weight: 327.134 g/mol	logS: -2.28528	SlogP: 1.1499	Reactive groups: 0

Topological Properties
Globularity: 0.0137477	Sterimol/B1: 2.63959	Sterimol/B2: 2.76893	Sterimol/B3: 2.84405
Sterimol/B4: 4.59369	Sterimol/L: 16.9185

Surface and Volume Properties
Accessible surface: 500.569	Positive charged surface: 287.37	Negative charged surface: 213.199	Volume: 249.75
Hydrophobic surface: 377.421	Hydrophilic surface: 123.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.