MMsINC Database Search


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MMsINC code: MMs00868309

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(CCCC)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C15H23NO2/c1-5-6-11-18-13-9-7-12(8-10-13)16-14(17)15(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0501 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.29422	SlogP: 3.8501	Reactive groups: 0

Topological Properties
Globularity: 0.0305225	Sterimol/B1: 3.24424	Sterimol/B2: 3.52235	Sterimol/B3: 3.61958
Sterimol/B4: 4.14302	Sterimol/L: 18.1324

Surface and Volume Properties
Accessible surface: 535.651	Positive charged surface: 369.239	Negative charged surface: 166.413	Volume: 270.5
Hydrophobic surface: 430.635	Hydrophilic surface: 105.016

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.