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MMsINC code: MMs02630036

Type: Ionized
Formula: C₁₆H₁₁N₂O₅-

SMILES:

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

InChI:

InChI=1/C16H12N2O5/c19-15(9-10-16(20)21)17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18(22)23/h1-10H,(H,17,19)(H,20,21)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5851 kcal/mol

Physical Properties
Molecular Weight: 311.273 g/mol	logS: -5.56569	SlogP: 1.5064	Reactive groups: 0

Topological Properties
Globularity: 0.0157218	Sterimol/B1: 2.26789	Sterimol/B2: 2.50124	Sterimol/B3: 3.2245
Sterimol/B4: 4.77743	Sterimol/L: 19.9982

Surface and Volume Properties
Accessible surface: 545.498	Positive charged surface: 223.065	Negative charged surface: 318.686	Volume: 274.5
Hydrophobic surface: 302.842	Hydrophilic surface: 242.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02630035
PUBCHEM-ZINC00047977