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MMsINC code: MMs03617820

Type: Neutral
Formula: C₂₀H₁₂N₂O₅

SMILES:

o1c(ccc1\C=C(\C#N)/c1ccc([N+](=O)[O-])cc1)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H12N2O5/c21-12-16(13-4-6-17(7-5-13)22(25)26)11-18-8-9-19(27-18)14-2-1-3-15(10-14)20(23)24/h1-11H,(H,23,24)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.415 kcal/mol

Physical Properties
Molecular Weight: 360.325 g/mol	logS: -6.9255	SlogP: 4.61718	Reactive groups: 0

Topological Properties
Globularity: 0.100874	Sterimol/B1: 3.26805	Sterimol/B2: 3.66961	Sterimol/B3: 3.88743
Sterimol/B4: 8.52908	Sterimol/L: 14.5506

Surface and Volume Properties
Accessible surface: 545.162	Positive charged surface: 263.12	Negative charged surface: 282.042	Volume: 321.75
Hydrophobic surface: 336.255	Hydrophilic surface: 208.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03617821
PUBCHEM-ZINC06220483