MMsINC Database Search


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

MMsINC code: MMs01670537

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₅

SMILES:

Brc1ccc(NC(=O)COc2ccccc2C(OCC(=O)N)=O)cc1

InChI:

InChI=1/C17H15BrN2O5/c18-11-5-7-12(8-6-11)20-16(22)10-24-14-4-2-1-3-13(14)17(23)25-9-15(19)21/h1-8H,9-10H2,(H2,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.015 kcal/mol

Physical Properties
Molecular Weight: 407.22 g/mol	logS: -5.18237	SlogP: 2.1087	Reactive groups: 0

Topological Properties
Globularity: 0.0133166	Sterimol/B1: 2.74044	Sterimol/B2: 2.76823	Sterimol/B3: 3.1016
Sterimol/B4: 9.34452	Sterimol/L: 18.1348

Surface and Volume Properties
Accessible surface: 638.953	Positive charged surface: 339.415	Negative charged surface: 299.539	Volume: 326.75
Hydrophobic surface: 450.947	Hydrophilic surface: 188.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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.