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MMsINC code: MMs00772863

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₄

SMILES:

Brc1ccc(NC(=O)c2cc(NC(=O)CCC(O)=O)ccc2)cc1

InChI:

InChI=1/C17H15BrN2O4/c18-12-4-6-13(7-5-12)20-17(24)11-2-1-3-14(10-11)19-15(21)8-9-16(22)23/h1-7,10H,8-9H2,(H,19,21)(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.607 kcal/mol

Physical Properties
Molecular Weight: 391.221 g/mol	logS: -4.40703	SlogP: 3.5047	Reactive groups: 0

Topological Properties
Globularity: 0.0246675	Sterimol/B1: 2.5336	Sterimol/B2: 3.01026	Sterimol/B3: 3.043
Sterimol/B4: 9.14804	Sterimol/L: 18.7422

Surface and Volume Properties
Accessible surface: 610.935	Positive charged surface: 306.77	Negative charged surface: 304.165	Volume: 319
Hydrophobic surface: 431.885	Hydrophilic surface: 179.05

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs00772864
CHEMBRIDGE-ZINC04610561