MMsINC Database Search


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

MMsINC code: MMs01452123

Type: Neutral
Formula: C₁₈H₁₃BrN₂O₄

SMILES:

Brc1ccc(NC(=O)COC(=O)C2=CC(=O)Nc3c2cccc3)cc1

InChI:

InChI=1/C18H13BrN2O4/c19-11-5-7-12(8-6-11)20-17(23)10-25-18(24)14-9-16(22)21-15-4-2-1-3-13(14)15/h1-9H,10H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1012 kcal/mol

Physical Properties
Molecular Weight: 401.216 g/mol	logS: -5.71977	SlogP: 2.9665	Reactive groups: 0

Topological Properties
Globularity: 0.0127247	Sterimol/B1: 2.58056	Sterimol/B2: 2.87331	Sterimol/B3: 3.17892
Sterimol/B4: 7.23177	Sterimol/L: 18.1628

Surface and Volume Properties
Accessible surface: 598.974	Positive charged surface: 279.021	Negative charged surface: 319.953	Volume: 320.375
Hydrophobic surface: 450.337	Hydrophilic surface: 148.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.