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MMsINC code: MMs00465471

Type: Neutral
Formula: C₁₄H₈N₂O₈

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(cc1)-c1ccc(cc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C14H8N2O8/c17-13(18)7-1-3-9(11(5-7)15(21)22)10-4-2-8(14(19)20)6-12(10)16(23)24/h1-6H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.29 kcal/mol

Physical Properties
Molecular Weight: 332.224 g/mol	logS: -5.33052	SlogP: 2.5664	Reactive groups: 0

Topological Properties
Globularity: 0.0724704	Sterimol/B1: 2.27683	Sterimol/B2: 3.11636	Sterimol/B3: 4.3365
Sterimol/B4: 5.82845	Sterimol/L: 15.8906

Surface and Volume Properties
Accessible surface: 487.51	Positive charged surface: 207.75	Negative charged surface: 278.631	Volume: 254.375
Hydrophobic surface: 181.965	Hydrophilic surface: 305.545

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00465472
AURORAFEINCHEMIE-ZINC04071696