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MMsINC code: MMs02447475

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O(C)c1cc(O)c(cc1)C(=O)\C=C/C=C\C

InChI:

InChI=1/C13H14O3/c1-3-4-5-6-12(14)11-8-7-10(16-2)9-13(11)15/h3-9,15H,1-2H3/b4-3-,6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.895 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -3.33757	SlogP: 2.7158	Reactive groups: 1

Topological Properties
Globularity: 0.00936021	Sterimol/B1: 2.44539	Sterimol/B2: 2.51042	Sterimol/B3: 2.57097
Sterimol/B4: 5.31316	Sterimol/L: 16.2554

Surface and Volume Properties
Accessible surface: 451.146	Positive charged surface: 288.011	Negative charged surface: 163.134	Volume: 219.75
Hydrophobic surface: 359.352	Hydrophilic surface: 91.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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.