MMsINC Database Search


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MMsINC code: MMs00921861

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CC(=O)N(CC)CC)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C16H25NO2/c1-6-17(7-2)16(18)11-19-15-10-13(5)8-9-14(15)12(3)4/h8-10,12H,6-7,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.89 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -3.82109	SlogP: 3.36562	Reactive groups: 0

Topological Properties
Globularity: 0.0843535	Sterimol/B1: 2.54189	Sterimol/B2: 3.95932	Sterimol/B3: 4.67189
Sterimol/B4: 6.94218	Sterimol/L: 13.4921

Surface and Volume Properties
Accessible surface: 549.061	Positive charged surface: 378.795	Negative charged surface: 170.266	Volume: 290
Hydrophobic surface: 435.583	Hydrophilic surface: 113.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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.