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MMsINC code: MMs02642392

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

OC(C(NC(=O)Cc1ccccc1)C(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H16N2O6/c20-14(9-11-5-2-1-3-6-11)18-15(17(22)23)16(21)12-7-4-8-13(10-12)19(24)25/h1-8,10,15-16,21H,9H2,(H,18,20)(H,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.548 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -3.94391	SlogP: 1.53577	Reactive groups: 0

Topological Properties
Globularity: 0.074149	Sterimol/B1: 2.28953	Sterimol/B2: 4.58114	Sterimol/B3: 4.84842
Sterimol/B4: 5.3061	Sterimol/L: 16.6151

Surface and Volume Properties
Accessible surface: 572.203	Positive charged surface: 289.904	Negative charged surface: 282.299	Volume: 301.75
Hydrophobic surface: 359.665	Hydrophilic surface: 212.538

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02642393
PUBCHEM-ZINC00226262