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MMsINC code: MMs00994681

Type: Neutral
Formula: C₁₇H₁₄N₂O₆

SMILES:

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

InChI:

InChI=1/C17H14N2O6/c1-9(20)18-13-4-2-10(3-5-13)15(21)19-14-7-11(16(22)23)6-12(8-14)17(24)25/h2-8H,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.27 kcal/mol

Physical Properties
Molecular Weight: 342.307 g/mol	logS: -3.50312	SlogP: 2.2937	Reactive groups: 0

Topological Properties
Globularity: 0.0170464	Sterimol/B1: 2.79289	Sterimol/B2: 3.33964	Sterimol/B3: 4.6835
Sterimol/B4: 5.75319	Sterimol/L: 17.9212

Surface and Volume Properties
Accessible surface: 584.49	Positive charged surface: 324.416	Negative charged surface: 260.074	Volume: 298.5
Hydrophobic surface: 300.53	Hydrophilic surface: 283.96

Pharmacophoric Properties
Hydrogen bond donors: 6	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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Ions/Tautomers related molecules

MMs00994682
CHEMDIV-ZINC05186604