MMsINC Database Search


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MMsINC code: MMs00013029

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)C(C)(C)C)C

InChI:

InChI=1/C13H17NO3/c1-13(2,3)12(16)14-10-8-6-5-7-9(10)11(15)17-4/h5-8H,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6644 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.58137	SlogP: 2.4578	Reactive groups: 0

Topological Properties
Globularity: 0.0798379	Sterimol/B1: 2.67211	Sterimol/B2: 4.07009	Sterimol/B3: 5.32869
Sterimol/B4: 5.37403	Sterimol/L: 12.4845

Surface and Volume Properties
Accessible surface: 467.279	Positive charged surface: 320.879	Negative charged surface: 146.4	Volume: 236.125
Hydrophobic surface: 372.269	Hydrophilic surface: 95.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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.