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MMsINC code: MMs00848205

Type: Ionized
Formula: C₉H₇NO₄-2

SMILES:

O=C([O-])c1cc(C(=O)[O-])c(nc1C)C

InChI:

InChI=1/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1435 kcal/mol

Physical Properties
Molecular Weight: 193.158 g/mol	logS: -1.21322	SlogP: -1.57456	Reactive groups: 0

Topological Properties
Globularity: 0.039829	Sterimol/B1: 2.34944	Sterimol/B2: 2.44321	Sterimol/B3: 2.5314
Sterimol/B4: 5.99368	Sterimol/L: 10.6794

Surface and Volume Properties
Accessible surface: 357.458	Positive charged surface: 165.376	Negative charged surface: 192.082	Volume: 165.75
Hydrophobic surface: 192.197	Hydrophilic surface: 165.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs00848204
CHEMDIV-ZINC00265637