MMsINC Database Search


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MMsINC code: MMs02187833

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CCCCCC)c1ccccc1C(=O)N

InChI:

InChI=1/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5963 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.76202	SlogP: 2.7446	Reactive groups: 0

Topological Properties
Globularity: 0.0167871	Sterimol/B1: 2.37913	Sterimol/B2: 2.3802	Sterimol/B3: 4.46734
Sterimol/B4: 5.32815	Sterimol/L: 15.8734

Surface and Volume Properties
Accessible surface: 484.368	Positive charged surface: 341.569	Negative charged surface: 142.799	Volume: 237.25
Hydrophobic surface: 363.157	Hydrophilic surface: 121.211

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.