MMsINC Database Search


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MMsINC code: MMs03135408

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

O=C([O-])\C(=C\c1ccccc1[N+](=O)[O-])\c1ccccc1C

InChI:

InChI=1/C16H13NO4/c1-11-6-2-4-8-13(11)14(16(18)19)10-12-7-3-5-9-15(12)17(20)21/h2-10H,1H3,(H,18,19)/p-1/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7851 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -5.16219	SlogP: 2.19372	Reactive groups: 0

Topological Properties
Globularity: 0.0705445	Sterimol/B1: 2.70451	Sterimol/B2: 3.59276	Sterimol/B3: 3.90056
Sterimol/B4: 6.16591	Sterimol/L: 14.4281

Surface and Volume Properties
Accessible surface: 479.349	Positive charged surface: 215.674	Negative charged surface: 263.675	Volume: 262.25
Hydrophobic surface: 354.267	Hydrophilic surface: 125.082

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:

MMs03135407
PUBCHEM-ZINC04566989