MMsINC Database Search


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MMsINC code: MMs03820538

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(C)(C)C)C(=O)C(O)C(N)c1ccccc1

InChI:

InChI=1/C13H19NO3/c1-13(2,3)17-12(16)11(15)10(14)9-7-5-4-6-8-9/h4-8,10-11,15H,14H2,1-3H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1365 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.23706	SlogP: 1.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0891787	Sterimol/B1: 2.24997	Sterimol/B2: 3.27542	Sterimol/B3: 4.24399
Sterimol/B4: 4.9448	Sterimol/L: 14.3629

Surface and Volume Properties
Accessible surface: 471.842	Positive charged surface: 302.439	Negative charged surface: 169.403	Volume: 240.5
Hydrophobic surface: 327.491	Hydrophilic surface: 144.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.