MMsINC Database Search


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MMsINC code: MMs01820954

Type: Ionized
Formula: C₁₂H₁₁O₄-

SMILES:

O=C(CC(=O)C(=O)[O-])c1c(cccc1C)C

InChI:

InChI=1/C12H12O4/c1-7-4-3-5-8(2)11(7)9(13)6-10(14)12(15)16/h3-5H,6H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6192 kcal/mol

Physical Properties
Molecular Weight: 219.216 g/mol	logS: -3.10719	SlogP: 0.19524	Reactive groups: 0

Topological Properties
Globularity: 0.141366	Sterimol/B1: 2.41609	Sterimol/B2: 3.50523	Sterimol/B3: 3.71673
Sterimol/B4: 7.15025	Sterimol/L: 12.2577

Surface and Volume Properties
Accessible surface: 409.411	Positive charged surface: 198.021	Negative charged surface: 211.39	Volume: 205.75
Hydrophobic surface: 260.475	Hydrophilic surface: 148.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01820949
IBS-ZINC02273340