MMsINC Database Search


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MMsINC code: MMs02245966

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CCCCCC)c1cc(ccc1)C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8097 kcal/mol

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

Topological Properties
Globularity: 0.0136607	Sterimol/B1: 2.37581	Sterimol/B2: 2.37655	Sterimol/B3: 3.81379
Sterimol/B4: 4.73601	Sterimol/L: 17.9074

Surface and Volume Properties
Accessible surface: 489.724	Positive charged surface: 335.386	Negative charged surface: 154.338	Volume: 234
Hydrophobic surface: 356.425	Hydrophilic surface: 133.299

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.