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MMsINC code: MMs00286767

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

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

InChI:

InChI=1/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(19)20)11-15(17)18/h6-9,14H,2-5,10-11H2,1H3,(H2,17,18)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6264 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.57581	SlogP: 2.6893	Reactive groups: 0

Topological Properties
Globularity: 0.0404128	Sterimol/B1: 3.15912	Sterimol/B2: 3.21829	Sterimol/B3: 4.27
Sterimol/B4: 5.25809	Sterimol/L: 19.5725

Surface and Volume Properties
Accessible surface: 586.235	Positive charged surface: 420.141	Negative charged surface: 166.095	Volume: 292.25
Hydrophobic surface: 382.673	Hydrophilic surface: 203.562

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00286768
ASINEX-ZINC03141622