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MMsINC code: MMs01337161

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₄

SMILES:

Brc1ccc(cc1)C(=O)NCC(OCC(=O)Nc1ccc(cc1C)C)=O

InChI:

InChI=1/C19H19BrN2O4/c1-12-3-8-16(13(2)9-12)22-17(23)11-26-18(24)10-21-19(25)14-4-6-15(20)7-5-14/h3-9H,10-11H2,1-2H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9751 kcal/mol

Physical Properties
Molecular Weight: 419.275 g/mol	logS: -5.66039	SlogP: 2.97764	Reactive groups: 1

Topological Properties
Globularity: 0.00893044	Sterimol/B1: 2.5876	Sterimol/B2: 2.75949	Sterimol/B3: 3.06001
Sterimol/B4: 5.95589	Sterimol/L: 23.3526

Surface and Volume Properties
Accessible surface: 695.595	Positive charged surface: 359.626	Negative charged surface: 335.969	Volume: 353
Hydrophobic surface: 562.393	Hydrophilic surface: 133.202

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

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Ions/Tautomers related molecules: no related molecules available.