MMsINC Database Search


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MMsINC code: MMs00058430

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(C)(C)C)C(=O)NCc1ccc(cc1)CO

InChI:

InChI=1/C13H19NO3/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10/h4-7,15H,8-9H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.275 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.36048	SlogP: 2.7364	Reactive groups: 0

Topological Properties
Globularity: 0.0615199	Sterimol/B1: 2.37685	Sterimol/B2: 2.8593	Sterimol/B3: 4.18217
Sterimol/B4: 4.87236	Sterimol/L: 16.4886

Surface and Volume Properties
Accessible surface: 501.923	Positive charged surface: 342.76	Negative charged surface: 159.163	Volume: 240.75
Hydrophobic surface: 332.493	Hydrophilic surface: 169.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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.