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MMsINC code: MMs02182588

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C)c1ccc(cc1)C(C(C(O)=O)(C)C)=C

InChI:

InChI=1/C13H16O3/c1-9(13(2,3)12(14)15)10-5-7-11(16-4)8-6-10/h5-8H,1H2,2-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4156 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.50939	SlogP: 2.8192	Reactive groups: 0

Topological Properties
Globularity: 0.157172	Sterimol/B1: 2.9782	Sterimol/B2: 3.9139	Sterimol/B3: 3.97503
Sterimol/B4: 4.73842	Sterimol/L: 13.2765

Surface and Volume Properties
Accessible surface: 432.833	Positive charged surface: 289.705	Negative charged surface: 143.128	Volume: 222.75
Hydrophobic surface: 293.065	Hydrophilic surface: 139.768

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02182589
MDPI-ZINC03850107