MMsINC Database Search


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MMsINC code: MMs03451725

Type: Ionized
Formula: C₁₂H₁₀NO₄-

SMILES:

O=C(C\C=C\C(=O)C(=O)[O-])c1ccccc1N

InChI:

InChI=1/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-5,7H,6,13H2,(H,16,17)/p-1/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4645 kcal/mol

Physical Properties
Molecular Weight: 232.215 g/mol	logS: -2.38605	SlogP: -0.2832	Reactive groups: 1

Topological Properties
Globularity: 0.0231767	Sterimol/B1: 2.54355	Sterimol/B2: 2.79804	Sterimol/B3: 2.95948
Sterimol/B4: 6.10358	Sterimol/L: 15.5798

Surface and Volume Properties
Accessible surface: 447.954	Positive charged surface: 228.917	Negative charged surface: 219.037	Volume: 210.75
Hydrophobic surface: 225.518	Hydrophilic surface: 222.436

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03451724
PUBCHEM-ZINC05933853