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MMsINC code: MMs00449273

Type: Ionized
Formula: C₉H₅NO₅-2

SMILES:

O=C([O-])c1ccccc1NC(=O)C(=O)[O-]

InChI:

InChI=1/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5141 kcal/mol

Physical Properties
Molecular Weight: 207.141 g/mol	logS: -2.07311	SlogP: -2.2615	Reactive groups: 0

Topological Properties
Globularity: 1.35148e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09742	Sterimol/B3: 3.55466
Sterimol/B4: 5.77585	Sterimol/L: 11.9977

Surface and Volume Properties
Accessible surface: 357.97	Positive charged surface: 142.457	Negative charged surface: 215.513	Volume: 169.25
Hydrophobic surface: 148.634	Hydrophilic surface: 209.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00449272
AURORAFEINCHEMIE-ZINC02007905