MMsINC Database Search


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MMsINC code: MMs00690609

Type: Ionized
Formula: C₁₁H₇NO₅-2

SMILES:

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

InChI:

InChI=1/C11H9NO5/c13-9(5-6-10(14)15)12-8-4-2-1-3-7(8)11(16)17/h1-6H,(H,12,13)(H,14,15)(H,16,17)/p-2/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3467 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -2.57893	SlogP: -1.7053	Reactive groups: 0

Topological Properties
Globularity: 1.77958e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09798	Sterimol/B3: 3.56258
Sterimol/B4: 5.76876	Sterimol/L: 14.3888

Surface and Volume Properties
Accessible surface: 415.68	Positive charged surface: 165.309	Negative charged surface: 250.371	Volume: 198.875
Hydrophobic surface: 189.017	Hydrophilic surface: 226.663

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

search links for this molecule:

Parent related molecule:

MMs00690608
CHEMBRIDGE-ZINC01225971