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MMsINC code: MMs02427674

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

O(C)c1cc(Nc2ccc(cc2[N+](=O)[O-])C(O)=O)ccc1

InChI:

InChI=1/C14H12N2O5/c1-21-11-4-2-3-10(8-11)15-12-6-5-9(14(17)18)7-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.171 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -3.81521	SlogP: 3.0452	Reactive groups: 0

Topological Properties
Globularity: 0.0893432	Sterimol/B1: 3.69375	Sterimol/B2: 3.81048	Sterimol/B3: 3.88794
Sterimol/B4: 5.13023	Sterimol/L: 16.3811

Surface and Volume Properties
Accessible surface: 493.932	Positive charged surface: 280.092	Negative charged surface: 213.84	Volume: 249.125
Hydrophobic surface: 305.765	Hydrophilic surface: 188.167

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02427675
NCID-ZINC05011221