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MMsINC code: MMs03783086

Type: Neutral
Formula: C₁₅H₁₀N₂O₈

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(cc1)Cc1ccc(cc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C15H10N2O8/c18-14(19)10-3-1-8(12(6-10)16(22)23)5-9-2-4-11(15(20)21)7-13(9)17(24)25/h1-4,6-7H,5H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.932 kcal/mol

Physical Properties
Molecular Weight: 346.251 g/mol	logS: -4.70707	SlogP: 2.49017	Reactive groups: 0

Topological Properties
Globularity: 0.128031	Sterimol/B1: 2.41503	Sterimol/B2: 5.11903	Sterimol/B3: 5.40737
Sterimol/B4: 6.49665	Sterimol/L: 15.0679

Surface and Volume Properties
Accessible surface: 515.934	Positive charged surface: 220.397	Negative charged surface: 295.536	Volume: 271.75
Hydrophobic surface: 193.745	Hydrophilic surface: 322.189

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

MMs03783087
PUBCHEM-ZINC06525069