MMsINC Database Search


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MMsINC code: MMs02213906

Type: Ionized
Formula: C₁₄H₈NO₅-

SMILES:

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

InChI:

InChI=1/C14H9NO5/c16-13(9-1-3-11(4-2-9)14(17)18)10-5-7-12(8-6-10)15(19)20/h1-8H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8185 kcal/mol

Physical Properties
Molecular Weight: 270.22 g/mol	logS: -4.47777	SlogP: 1.1893	Reactive groups: 0

Topological Properties
Globularity: 0.056059	Sterimol/B1: 2.30796	Sterimol/B2: 3.13929	Sterimol/B3: 3.53453
Sterimol/B4: 5.4606	Sterimol/L: 15.6572

Surface and Volume Properties
Accessible surface: 461.528	Positive charged surface: 173.135	Negative charged surface: 288.393	Volume: 231.625
Hydrophobic surface: 256.153	Hydrophilic surface: 205.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02213905
NCID-ZINC00281559