MMsINC Database Search


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MMsINC code: MMs00591357

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6732 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.01612	SlogP: 3.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0407217	Sterimol/B1: 2.50448	Sterimol/B2: 3.39343	Sterimol/B3: 3.51535
Sterimol/B4: 5.41768	Sterimol/L: 16.0154

Surface and Volume Properties
Accessible surface: 490.695	Positive charged surface: 335.669	Negative charged surface: 155.027	Volume: 234.625
Hydrophobic surface: 375.004	Hydrophilic surface: 115.691

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.