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MMsINC code: MMs02181576

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C17H16N2O6/c20-16(21)14(10-12-6-2-1-3-7-12)18-17(22)25-11-13-8-4-5-9-15(13)19(23)24/h1-9,14H,10-11H2,(H,18,22)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3919 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.22327	SlogP: 2.78327	Reactive groups: 0

Topological Properties
Globularity: 0.115482	Sterimol/B1: 2.48017	Sterimol/B2: 3.49558	Sterimol/B3: 4.93885
Sterimol/B4: 9.13103	Sterimol/L: 14.6619

Surface and Volume Properties
Accessible surface: 594.383	Positive charged surface: 295.781	Negative charged surface: 298.602	Volume: 304.375
Hydrophobic surface: 397.044	Hydrophilic surface: 197.339

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02181577
MDPI-ZINC03848120