MMsINC Database Search


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MMsINC code: MMs03887373

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-10(2)8-9-16-13-6-4-12(5-7-13)14-11(3)15/h4-7,10H,8-9H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7165 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.20413	SlogP: 3.0699	Reactive groups: 0

Topological Properties
Globularity: 0.0246099	Sterimol/B1: 2.40346	Sterimol/B2: 3.57919	Sterimol/B3: 3.58714
Sterimol/B4: 4.08013	Sterimol/L: 16.8215

Surface and Volume Properties
Accessible surface: 488.144	Positive charged surface: 326.266	Negative charged surface: 161.877	Volume: 236.875
Hydrophobic surface: 389.188	Hydrophilic surface: 98.956

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.