MMsINC Database Search


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MMsINC code: MMs03772005

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O(CC(=O)c1[nH]c(C)c(C(=O)C)c1C)C(=O)\C=C\C=C/C

InChI:

InChI=1/C16H19NO4/c1-5-6-7-8-14(20)21-9-13(19)16-10(2)15(12(4)18)11(3)17-16/h5-8,17H,9H2,1-4H3/b6-5-,8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8692 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -3.43958	SlogP: 2.69234	Reactive groups: 0

Topological Properties
Globularity: 0.0156561	Sterimol/B1: 3.07526	Sterimol/B2: 3.29955	Sterimol/B3: 3.75102
Sterimol/B4: 5.51097	Sterimol/L: 18.9992

Surface and Volume Properties
Accessible surface: 580.499	Positive charged surface: 331.263	Negative charged surface: 249.236	Volume: 287.875
Hydrophobic surface: 429.269	Hydrophilic surface: 151.23

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.