MMsINC Database Search


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

MMsINC code: MMs01327338

Type: Neutral
Formula: C₁₈H₁₈BrNO₃

SMILES:

Brc1ccc(cc1)CC(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C18H18BrNO3/c19-16-8-6-15(7-9-16)12-18(22)23-13-17(21)20-11-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2809 kcal/mol

Physical Properties
Molecular Weight: 376.25 g/mol	logS: -4.92041	SlogP: 2.89364	Reactive groups: 1

Topological Properties
Globularity: 0.0264015	Sterimol/B1: 2.82049	Sterimol/B2: 3.61754	Sterimol/B3: 3.61964
Sterimol/B4: 4.23099	Sterimol/L: 22.276

Surface and Volume Properties
Accessible surface: 641.73	Positive charged surface: 342.035	Negative charged surface: 299.695	Volume: 327.375
Hydrophobic surface: 552.285	Hydrophilic surface: 89.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.