MMsINC Database Search


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MMsINC code: MMs00257262

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0152 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.60767	SlogP: 3.8501	Reactive groups: 0

Topological Properties
Globularity: 0.0235622	Sterimol/B1: 3.10028	Sterimol/B2: 3.19765	Sterimol/B3: 3.39707
Sterimol/B4: 4.58256	Sterimol/L: 19.4821

Surface and Volume Properties
Accessible surface: 552.115	Positive charged surface: 392.78	Negative charged surface: 159.335	Volume: 270
Hydrophobic surface: 447.813	Hydrophilic surface: 104.302

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.