MMsINC Database Search


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MMsINC code: MMs02176309

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

O(CC)c1c(cccc1OC)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H14O4/c1-3-16-12-9(7-8-11(13)14)5-4-6-10(12)15-2/h4-8H,3H2,1-2H3,(H,13,14)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3785 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -2.54852	SlogP: 0.857	Reactive groups: 0

Topological Properties
Globularity: 0.0540061	Sterimol/B1: 2.12106	Sterimol/B2: 2.5331	Sterimol/B3: 2.94811
Sterimol/B4: 8.69615	Sterimol/L: 13.3998

Surface and Volume Properties
Accessible surface: 446.833	Positive charged surface: 279.235	Negative charged surface: 167.598	Volume: 217.25
Hydrophobic surface: 306.268	Hydrophilic surface: 140.565

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:

MMs02176308
MDPI-ZINC02385220