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MMsINC code: MMs02996556

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O(C)c1cc(ccc1O)CC(C(=O)C)C(=O)C

InChI:

InChI=1/C13H16O4/c1-8(14)11(9(2)15)6-10-4-5-12(16)13(7-10)17-3/h4-5,7,11,16H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8838 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -1.54224	SlogP: 1.73747	Reactive groups: 0

Topological Properties
Globularity: 0.146812	Sterimol/B1: 2.19664	Sterimol/B2: 3.15068	Sterimol/B3: 5.33894
Sterimol/B4: 6.06372	Sterimol/L: 12.6822

Surface and Volume Properties
Accessible surface: 455.389	Positive charged surface: 300.177	Negative charged surface: 155.213	Volume: 229.75
Hydrophobic surface: 345.53	Hydrophilic surface: 109.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02996557
PUBCHEM-ZINC03121812