MMsINC Database Search


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

MMsINC code: MMs01467660

Type: Neutral
Formula: C₁₈H₁₈BrNO₅

SMILES:

Brc1ccc(OCC(OCC(=O)NCc2ccc(OC)cc2)=O)cc1

InChI:

InChI=1/C18H18BrNO5/c1-23-15-6-2-13(3-7-15)10-20-17(21)11-25-18(22)12-24-16-8-4-14(19)5-9-16/h2-9H,10-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3013 kcal/mol

Physical Properties
Molecular Weight: 408.248 g/mol	logS: -4.92467	SlogP: 2.9625	Reactive groups: 1

Topological Properties
Globularity: 0.0213653	Sterimol/B1: 2.70206	Sterimol/B2: 2.99495	Sterimol/B3: 4.439
Sterimol/B4: 5.19609	Sterimol/L: 24.272

Surface and Volume Properties
Accessible surface: 681.842	Positive charged surface: 388.516	Negative charged surface: 293.326	Volume: 339.5
Hydrophobic surface: 563.08	Hydrophilic surface: 118.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.