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MMsINC code: MMs01637848

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O1CCN(CC1)CC(O)(C)c1ccc(cc1)C

InChI:

InChI=1/C14H21NO2/c1-12-3-5-13(6-4-12)14(2,16)11-15-7-9-17-10-8-15/h3-6,16H,7-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.96 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.1464	SlogP: 1.84622	Reactive groups: 0

Topological Properties
Globularity: 0.077269	Sterimol/B1: 3.0053	Sterimol/B2: 3.22854	Sterimol/B3: 4.14387
Sterimol/B4: 4.42282	Sterimol/L: 14.361

Surface and Volume Properties
Accessible surface: 470.88	Positive charged surface: 346.246	Negative charged surface: 124.634	Volume: 245.75
Hydrophobic surface: 414.713	Hydrophilic surface: 56.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01637849
ENAMINE-ZINC05781174