MMsINC Database Search


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MMsINC code: MMs00356473

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4787 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.14081	SlogP: 2.6152	Reactive groups: 0

Topological Properties
Globularity: 0.0143546	Sterimol/B1: 2.37523	Sterimol/B2: 2.37598	Sterimol/B3: 3.04137
Sterimol/B4: 5.05276	Sterimol/L: 17.4291

Surface and Volume Properties
Accessible surface: 496.679	Positive charged surface: 359.662	Negative charged surface: 137.017	Volume: 235.5
Hydrophobic surface: 420.132	Hydrophilic surface: 76.547

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.