MMsINC Database Search


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MMsINC code: MMs03226489

Type: Ionized
Formula: C₁₀H₈NO₄-

SMILES:

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

InChI:

InChI=1/C10H9NO4/c12-6-5-9(13)11-8-4-2-1-3-7(8)10(14)15/h1-6,12H,(H,11,13)(H,14,15)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.687 kcal/mol

Physical Properties
Molecular Weight: 206.177 g/mol	logS: -1.69792	SlogP: 0.0603	Reactive groups: 0

Topological Properties
Globularity: 2.01879e-08	Sterimol/B1: 2.09717	Sterimol/B2: 2.0976	Sterimol/B3: 3.54225
Sterimol/B4: 5.82175	Sterimol/L: 13.3946

Surface and Volume Properties
Accessible surface: 392.209	Positive charged surface: 176.801	Negative charged surface: 215.409	Volume: 184
Hydrophobic surface: 224.307	Hydrophilic surface: 167.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03226481
PUBCHEM-ZINC05234113