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MMsINC code: MMs03131346

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(CC)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1C(O)=O

InChI:

InChI=1/C16H14N2O6/c1-2-24-14-6-4-3-5-13(14)17-15(19)11-8-7-10(18(22)23)9-12(11)16(20)21/h3-9H,2H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.735 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.49209	SlogP: 2.944	Reactive groups: 0

Topological Properties
Globularity: 0.140213	Sterimol/B1: 2.07843	Sterimol/B2: 4.56812	Sterimol/B3: 4.6057
Sterimol/B4: 8.79938	Sterimol/L: 15.1407

Surface and Volume Properties
Accessible surface: 566.583	Positive charged surface: 307.73	Negative charged surface: 258.853	Volume: 286.375
Hydrophobic surface: 347.949	Hydrophilic surface: 218.634

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

MMs03131347
PUBCHEM-ZINC04539648