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MMsINC code: MMs00772864

Type: Ionized
Formula: C₁₇H₁₄BrN₂O₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2235 kcal/mol

Physical Properties
Molecular Weight: 390.213 g/mol	logS: -4.66748	SlogP: 2.17	Reactive groups: 0

Topological Properties
Globularity: 0.0214882	Sterimol/B1: 2.5611	Sterimol/B2: 2.61908	Sterimol/B3: 3.38502
Sterimol/B4: 8.01778	Sterimol/L: 20.1017

Surface and Volume Properties
Accessible surface: 619.134	Positive charged surface: 280.032	Negative charged surface: 339.102	Volume: 318.75
Hydrophobic surface: 437.442	Hydrophilic surface: 181.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00772863
CHEMBRIDGE-ZINC04610561