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MMsINC code: MMs00625200

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C16H14N2O6/c1-24-14-7-4-11(9-13(14)18(22)23)16(21)17-12-5-2-10(3-6-12)8-15(19)20/h2-7,9H,8H2,1H3,(H,17,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.932 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.22635	SlogP: 2.48277	Reactive groups: 0

Topological Properties
Globularity: 0.0199499	Sterimol/B1: 2.09805	Sterimol/B2: 3.03662	Sterimol/B3: 3.22777
Sterimol/B4: 6.91071	Sterimol/L: 18.8298

Surface and Volume Properties
Accessible surface: 564.111	Positive charged surface: 321.474	Negative charged surface: 242.638	Volume: 287.125
Hydrophobic surface: 352.653	Hydrophilic surface: 211.458

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

MMs00625201
CHEMBRIDGE-ZINC00467085