MMsINC Database Search


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MMsINC code: MMs02548521

Type: Ionized
Formula: C₁₂H₁₁O₄-

SMILES:

O=C([O-])c1ccccc1/C(=C(\O)/C)/C(=O)C

InChI:

InChI=1/C12H12O4/c1-7(13)11(8(2)14)9-5-3-4-6-10(9)12(15)16/h3-6,13H,1-2H3,(H,15,16)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0514 kcal/mol

Physical Properties
Molecular Weight: 219.216 g/mol	logS: -2.12385	SlogP: 0.9281	Reactive groups: 1

Topological Properties
Globularity: 0.417252	Sterimol/B1: 2.05024	Sterimol/B2: 3.84898	Sterimol/B3: 5.25087
Sterimol/B4: 7.4242	Sterimol/L: 10.6879

Surface and Volume Properties
Accessible surface: 401.924	Positive charged surface: 203.318	Negative charged surface: 198.606	Volume: 204.75
Hydrophobic surface: 270.764	Hydrophilic surface: 131.16

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

search links for this molecule:

Parent related molecule:

MMs02548516
OAKWOOD-ZINC04242310