MMsINC Database Search


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MMsINC code: MMs03299103

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)N1CC(CCC1)C

InChI:

InChI=1/C16H23NO2/c1-13-4-3-11-17(12-13)16(18)10-7-14-5-8-15(19-2)9-6-14/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2232 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.37471	SlogP: 2.88627	Reactive groups: 0

Topological Properties
Globularity: 0.0581825	Sterimol/B1: 2.68628	Sterimol/B2: 3.76338	Sterimol/B3: 4.38562
Sterimol/B4: 4.49124	Sterimol/L: 17.411

Surface and Volume Properties
Accessible surface: 527.668	Positive charged surface: 398.338	Negative charged surface: 129.33	Volume: 276.875
Hydrophobic surface: 465.909	Hydrophilic surface: 61.759

Pharmacophoric Properties
Hydrogen bond donors: 0	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.