MMsINC Database Search


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MMsINC code: MMs00277422

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(C(=O)NCCCCC)C)c1ccccc1

InChI:

InChI=1/C14H21NO2/c1-3-4-8-11-15-14(16)12(2)17-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0535 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.49446	SlogP: 2.7603	Reactive groups: 0

Topological Properties
Globularity: 0.0383721	Sterimol/B1: 2.58349	Sterimol/B2: 3.78348	Sterimol/B3: 3.817
Sterimol/B4: 4.42551	Sterimol/L: 18.1869

Surface and Volume Properties
Accessible surface: 523.056	Positive charged surface: 357.455	Negative charged surface: 165.601	Volume: 254.25
Hydrophobic surface: 431.647	Hydrophilic surface: 91.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.