MMsINC Database Search


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MMsINC code: MMs02245491

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)\C(=C\OC)\c1ccccc1C)C

InChI:

InChI=1/C12H14O3/c1-9-6-4-5-7-10(9)11(8-14-2)12(13)15-3/h4-8H,1-3H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6621 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.54355	SlogP: 2.15532	Reactive groups: 0

Topological Properties
Globularity: 0.272141	Sterimol/B1: 2.36446	Sterimol/B2: 4.54204	Sterimol/B3: 5.27085
Sterimol/B4: 5.83779	Sterimol/L: 12.3356

Surface and Volume Properties
Accessible surface: 442.463	Positive charged surface: 319.799	Negative charged surface: 122.665	Volume: 210.5
Hydrophobic surface: 411.315	Hydrophilic surface: 31.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.