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MMsINC code: MMs03540082

Type: Neutral
Formula: C₁₆H₉NO₇

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(O)ccc4)c2OC1)C(O)=O

InChI:

InChI=1/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.466 kcal/mol

Physical Properties
Molecular Weight: 327.248 g/mol	logS: -5.49342	SlogP: 3.0337	Reactive groups: 0

Topological Properties
Globularity: 0.0314202	Sterimol/B1: 2.47105	Sterimol/B2: 3.13125	Sterimol/B3: 5.52713
Sterimol/B4: 6.42405	Sterimol/L: 12.7299

Surface and Volume Properties
Accessible surface: 481.386	Positive charged surface: 245.157	Negative charged surface: 214.6	Volume: 260
Hydrophobic surface: 263.059	Hydrophilic surface: 218.327

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03540083
PUBCHEM-ZINC06093915