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MMsINC code: MMs02426869

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)C(O)(\C=C/C)c1ccccc1)C

InChI:

InChI=1/C12H14O3/c1-3-9-12(14,11(13)15-2)10-7-5-4-6-8-10/h3-9,14H,1-2H3/b9-3-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.169 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.3907	SlogP: 1.9348	Reactive groups: 0

Topological Properties
Globularity: 0.275736	Sterimol/B1: 2.53467	Sterimol/B2: 2.99288	Sterimol/B3: 4.25298
Sterimol/B4: 7.53006	Sterimol/L: 11.95

Surface and Volume Properties
Accessible surface: 417.606	Positive charged surface: 276.578	Negative charged surface: 141.029	Volume: 207.5
Hydrophobic surface: 354.409	Hydrophilic surface: 63.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.