MMsINC Database Search


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MMsINC code: MMs00081912

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O1CCCC1CNC(=O)c1ccccc1

InChI:

InChI=1/C12H15NO2/c14-12(10-5-2-1-3-6-10)13-9-11-7-4-8-15-11/h1-3,5-6,11H,4,7-9H2,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8434 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.22603	SlogP: 1.5954	Reactive groups: 0

Topological Properties
Globularity: 0.037682	Sterimol/B1: 3.02715	Sterimol/B2: 3.05367	Sterimol/B3: 3.27644
Sterimol/B4: 4.84694	Sterimol/L: 14.4466

Surface and Volume Properties
Accessible surface: 437.087	Positive charged surface: 290.643	Negative charged surface: 146.444	Volume: 209.75
Hydrophobic surface: 386.605	Hydrophilic surface: 50.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.