MMsINC Database Search


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MMsINC code: MMs00120512

Type: Ionized
Formula: C₁₉H₁₂NO₅-

SMILES:

o1c(ccc1\C=C(\C(=O)[O-])/c1ccccc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H13NO5/c21-19(22)16(13-6-2-1-3-7-13)12-14-10-11-18(25-14)15-8-4-5-9-17(15)20(23)24/h1-12H,(H,21,22)/p-1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9788 kcal/mol

Physical Properties
Molecular Weight: 334.307 g/mol	logS: -6.83502	SlogP: 3.1453	Reactive groups: 0

Topological Properties
Globularity: 0.106825	Sterimol/B1: 3.80552	Sterimol/B2: 3.94896	Sterimol/B3: 4.69824
Sterimol/B4: 5.58639	Sterimol/L: 16.6064

Surface and Volume Properties
Accessible surface: 568.019	Positive charged surface: 251.048	Negative charged surface: 316.971	Volume: 301.25
Hydrophobic surface: 433.972	Hydrophilic surface: 134.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00120511
ASINEX-ZINC00337586