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MMsINC code: MMs00025279

Type: Neutral
Formula: C₁₀H₇NO₅

SMILES:

O1c2c(ccc(O)c2[N+](=O)[O-])C(=CC1=O)C

InChI:

InChI=1/C10H7NO5/c1-5-4-8(13)16-10-6(5)2-3-7(12)9(10)11(14)15/h2-4,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.714 kcal/mol

Physical Properties
Molecular Weight: 221.168 g/mol	logS: -3.52968	SlogP: 1.6227	Reactive groups: 0

Topological Properties
Globularity: 0.0328961	Sterimol/B1: 2.75444	Sterimol/B2: 2.97484	Sterimol/B3: 3.37113
Sterimol/B4: 6.30963	Sterimol/L: 10.7547

Surface and Volume Properties
Accessible surface: 385.985	Positive charged surface: 169.923	Negative charged surface: 216.062	Volume: 178.375
Hydrophobic surface: 197.945	Hydrophilic surface: 188.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.