MMsINC Database Search


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MMsINC code: MMs02364862

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

Oc1cc(NC(=O)CCCCCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.246 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.49503	SlogP: 3.3011	Reactive groups: 0

Topological Properties
Globularity: 0.0212501	Sterimol/B1: 2.51339	Sterimol/B2: 3.20599	Sterimol/B3: 3.69131
Sterimol/B4: 4.12062	Sterimol/L: 17.4433

Surface and Volume Properties
Accessible surface: 495.663	Positive charged surface: 350.642	Negative charged surface: 145.021	Volume: 233.375
Hydrophobic surface: 377.089	Hydrophilic surface: 118.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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.