MMsINC Database Search


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MMsINC code: MMs00733158

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

O(CC(O)=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H14N2O6/c19-15(9-11-1-5-13(6-2-11)18(22)23)17-12-3-7-14(8-4-12)24-10-16(20)21/h1-8H,9-10H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.303 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.25279	SlogP: 2.23937	Reactive groups: 0

Topological Properties
Globularity: 0.0454071	Sterimol/B1: 2.6164	Sterimol/B2: 3.65197	Sterimol/B3: 4.62244
Sterimol/B4: 4.85245	Sterimol/L: 19.5313

Surface and Volume Properties
Accessible surface: 577.996	Positive charged surface: 306.775	Negative charged surface: 271.221	Volume: 287.5
Hydrophobic surface: 344.252	Hydrophilic surface: 233.744

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

MMs00733159
CHEMBRIDGE-ZINC02879829