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MMsINC code: MMs03494472

Type: Neutral
Formula: C₁₇H₁₁NO₈

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(O)c(OC)cc4)c2OC1)C(O)=O

InChI:

InChI=1/C17H11NO8/c1-24-11-3-2-7-8(15(11)19)4-10(18(22)23)13-9(17(20)21)5-12-16(14(7)13)26-6-25-12/h2-5,19H,6H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.571 kcal/mol

Physical Properties
Molecular Weight: 357.274 g/mol	logS: -5.5438	SlogP: 3.0423	Reactive groups: 0

Topological Properties
Globularity: 0.0227077	Sterimol/B1: 2.68693	Sterimol/B2: 3.06829	Sterimol/B3: 5.31931
Sterimol/B4: 6.50138	Sterimol/L: 15.0446

Surface and Volume Properties
Accessible surface: 519.016	Positive charged surface: 302.272	Negative charged surface: 195.982	Volume: 283
Hydrophobic surface: 294.034	Hydrophilic surface: 224.982

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03494473
PUBCHEM-ZINC06018930