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MMsINC code: MMs00499524

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C17H16N2O6/c1-25-14-7-3-5-12(9-14)17(22)18-15(10-16(20)21)11-4-2-6-13(8-11)19(23)24/h2-9,15H,10H2,1H3,(H,18,22)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6577 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.01728	SlogP: 2.6447	Reactive groups: 0

Topological Properties
Globularity: 0.105183	Sterimol/B1: 3.42292	Sterimol/B2: 3.654	Sterimol/B3: 5.03074
Sterimol/B4: 8.25885	Sterimol/L: 16.2766

Surface and Volume Properties
Accessible surface: 579.249	Positive charged surface: 312.929	Negative charged surface: 266.32	Volume: 304
Hydrophobic surface: 375.557	Hydrophilic surface: 203.692

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00499525
CHEMBLOCK-ZINC00111574