MMsINC Database Search


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MMsINC code: MMs03187704

Type: Ionized
Formula: C₁₂H₉NO₄-2

SMILES:

O=C([O-])/C(=C/c1ccncc1)/C(=C\C(=O)[O-])/C

InChI:

InChI=1/C12H11NO4/c1-8(6-11(14)15)10(12(16)17)7-9-2-4-13-5-3-9/h2-7H,1H3,(H,14,15)(H,16,17)/p-2/b8-6+,10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8858 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -1.96451	SlogP: -1.0889	Reactive groups: 0

Topological Properties
Globularity: 0.156665	Sterimol/B1: 2.50454	Sterimol/B2: 3.29505	Sterimol/B3: 4.3659
Sterimol/B4: 4.67462	Sterimol/L: 12.8464

Surface and Volume Properties
Accessible surface: 429.447	Positive charged surface: 224.63	Negative charged surface: 204.816	Volume: 211.25
Hydrophobic surface: 244.22	Hydrophilic surface: 185.227

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

search links for this molecule:

Parent related molecule:

MMs03187703
PUBCHEM-ZINC04982131