MMsINC Database Search


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MMsINC code: MMs02376351

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C)c1c(cccc1OC)\C=C\C(=O)C

InChI:

InChI=1/C12H14O3/c1-9(13)7-8-10-5-4-6-11(14-2)12(10)15-3/h4-8H,1-3H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5418 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.30373	SlogP: 2.306	Reactive groups: 1

Topological Properties
Globularity: 0.0254156	Sterimol/B1: 2.45542	Sterimol/B2: 2.56761	Sterimol/B3: 4.36077
Sterimol/B4: 5.6328	Sterimol/L: 14.4253

Surface and Volume Properties
Accessible surface: 432.968	Positive charged surface: 296.637	Negative charged surface: 136.331	Volume: 208.875
Hydrophobic surface: 378.611	Hydrophilic surface: 54.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.