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MMsINC code: MMs03098842

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

OC(=O)C(N)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C14H21NO2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(15)14(16)17/h7-10,13H,2-6,15H2,1H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.303 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -4.09566	SlogP: 2.98927	Reactive groups: 0

Topological Properties
Globularity: 0.0654292	Sterimol/B1: 3.07941	Sterimol/B2: 3.66707	Sterimol/B3: 4.14319
Sterimol/B4: 4.91184	Sterimol/L: 16.4869

Surface and Volume Properties
Accessible surface: 509.374	Positive charged surface: 350.761	Negative charged surface: 158.613	Volume: 252
Hydrophobic surface: 344.72	Hydrophilic surface: 164.654

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03098843
PUBCHEM-ZINC04202492