MMsINC Database Search


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MMsINC code: MMs00868308

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-3-5-10-16-12-8-6-11(7-9-12)14-13(15)4-2/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)=42.7502 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.89068	SlogP: 3.214	Reactive groups: 0

Topological Properties
Globularity: 0.0188328	Sterimol/B1: 2.82318	Sterimol/B2: 2.87178	Sterimol/B3: 3.72409
Sterimol/B4: 4.03534	Sterimol/L: 18.2027

Surface and Volume Properties
Accessible surface: 498.222	Positive charged surface: 352.996	Negative charged surface: 145.226	Volume: 235
Hydrophobic surface: 405.453	Hydrophilic surface: 92.769

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.