MMsINC Database Search


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MMsINC code: MMs02676538

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(C)(C)C)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C13H19NO2/c1-5-10-8-6-7-9-11(10)14-12(15)16-13(2,3)4/h6-9H,5H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6762 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.32111	SlogP: 3.59597	Reactive groups: 0

Topological Properties
Globularity: 0.0844622	Sterimol/B1: 2.5492	Sterimol/B2: 2.81584	Sterimol/B3: 4.29836
Sterimol/B4: 7.48753	Sterimol/L: 12.9613

Surface and Volume Properties
Accessible surface: 462.017	Positive charged surface: 300.478	Negative charged surface: 161.539	Volume: 234.25
Hydrophobic surface: 357.835	Hydrophilic surface: 104.182

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