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MMsINC code: MMs01085189

Type: Neutral
Formula: C₉H₇NO₆

SMILES:

O(C(=O)C)c1ccc([N+](=O)[O-])cc1C(O)=O

InChI:

InChI=1/C9H7NO6/c1-5(11)16-8-3-2-6(10(14)15)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.435 kcal/mol

Physical Properties
Molecular Weight: 225.156 g/mol	logS: -2.49803	SlogP: 1.2183	Reactive groups: 0

Topological Properties
Globularity: 0.0369752	Sterimol/B1: 2.73691	Sterimol/B2: 3.04799	Sterimol/B3: 3.40402
Sterimol/B4: 5.96967	Sterimol/L: 12.2331

Surface and Volume Properties
Accessible surface: 395.623	Positive charged surface: 182.374	Negative charged surface: 213.248	Volume: 176.25
Hydrophobic surface: 194.617	Hydrophilic surface: 201.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01085190
CHEMSTAR-ZINC03163861