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MMsINC code: MMs03020286

Type: Neutral
Formula: C₁₇H₁₁NO₈

SMILES:

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

InChI:

InChI=1/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/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)=156.604 kcal/mol

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

Topological Properties
Globularity: 0.041202	Sterimol/B1: 2.09041	Sterimol/B2: 3.86282	Sterimol/B3: 3.98595
Sterimol/B4: 7.69937	Sterimol/L: 12.5989

Surface and Volume Properties
Accessible surface: 520.384	Positive charged surface: 303.212	Negative charged surface: 194.871	Volume: 284.5
Hydrophobic surface: 291.31	Hydrophilic surface: 229.074

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

MMs03020287
PUBCHEM-ZINC03606156