MMsINC Database Search


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MMsINC code: MMs00166532

Type: Neutral
Formula: C₁₃H₉NO₅

SMILES:

o1c(ccc1\C=C\[N+](=O)[O-])-c1ccccc1C(O)=O

InChI:

InChI=1/C13H9NO5/c15-13(16)11-4-2-1-3-10(11)12-6-5-9(19-12)7-8-14(17)18/h1-8H,(H,15,16)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5051 kcal/mol

Physical Properties
Molecular Weight: 259.217 g/mol	logS: -4.50787	SlogP: 2.8922	Reactive groups: 1

Topological Properties
Globularity: 0.0750872	Sterimol/B1: 2.44112	Sterimol/B2: 3.4276	Sterimol/B3: 3.89629
Sterimol/B4: 5.898	Sterimol/L: 14.4668

Surface and Volume Properties
Accessible surface: 465.717	Positive charged surface: 228.414	Negative charged surface: 237.303	Volume: 225.25
Hydrophobic surface: 295.988	Hydrophilic surface: 169.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00166533
ASINEX-ZINC00794916