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MMsINC code: MMs00112804

Type: Neutral
Formula: C₁₇H₁₄N₂O₆

SMILES:

OC(=O)c1cc(cc(NC(=O)\C=C(/O)\c2ccc(N)cc2)c1)C(O)=O

InChI:

InChI=1/C17H14N2O6/c18-12-3-1-9(2-4-12)14(20)8-15(21)19-13-6-10(16(22)23)5-11(7-13)17(24)25/h1-8,20H,18H2,(H,19,21)(H,22,23)(H,24,25)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6466 kcal/mol

Physical Properties
Molecular Weight: 342.307 g/mol	logS: -3.19445	SlogP: 2.2028	Reactive groups: 0

Topological Properties
Globularity: 0.00930451	Sterimol/B1: 2.19525	Sterimol/B2: 3.02125	Sterimol/B3: 3.89003
Sterimol/B4: 6.35239	Sterimol/L: 18.6553

Surface and Volume Properties
Accessible surface: 579.241	Positive charged surface: 331.145	Negative charged surface: 248.095	Volume: 295.25
Hydrophobic surface: 256.822	Hydrophilic surface: 322.419

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	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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