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MMsINC code: MMs02890114

Type: Neutral
Formula: C₁₅H₉NO₉

SMILES:

O(c1ccc(cc1[N+](=O)[O-])C(O)=O)c1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C15H9NO9/c17-13(18)7-1-2-12(11(6-7)16(23)24)25-10-4-8(14(19)20)3-9(5-10)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9082 kcal/mol

Physical Properties
Molecular Weight: 347.235 g/mol	logS: -3.86602	SlogP: 2.4817	Reactive groups: 0

Topological Properties
Globularity: 0.215968	Sterimol/B1: 3.31091	Sterimol/B2: 5.73374	Sterimol/B3: 5.80744
Sterimol/B4: 6.7238	Sterimol/L: 13.9959

Surface and Volume Properties
Accessible surface: 539.718	Positive charged surface: 257.776	Negative charged surface: 281.942	Volume: 275.375
Hydrophobic surface: 173.07	Hydrophilic surface: 366.648

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02890115
PUBCHEM-ZINC02504694