MMsINC Database Search


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MMsINC code: MMs00166531

Type: Ionized
Formula: C₁₃H₈NO₅-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7434 kcal/mol

Physical Properties
Molecular Weight: 258.209 g/mol	logS: -4.76832	SlogP: 1.5575	Reactive groups: 1

Topological Properties
Globularity: 1.06443e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.10488	Sterimol/B3: 3.94147
Sterimol/B4: 5.63833	Sterimol/L: 15.8227

Surface and Volume Properties
Accessible surface: 463.061	Positive charged surface: 185.717	Negative charged surface: 277.344	Volume: 224.25
Hydrophobic surface: 284.747	Hydrophilic surface: 178.314

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:

MMs00166530
ASINEX-ZINC00794910