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MMsINC code: MMs01975810

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H21NO4/c1-11(16(19)20)21-14-9-7-12(8-10-14)15(18)17-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,17,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8415 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.37558	SlogP: 2.601	Reactive groups: 0

Topological Properties
Globularity: 0.0450681	Sterimol/B1: 2.2373	Sterimol/B2: 2.42966	Sterimol/B3: 4.27261
Sterimol/B4: 5.96379	Sterimol/L: 17.7959

Surface and Volume Properties
Accessible surface: 547.968	Positive charged surface: 359.745	Negative charged surface: 188.223	Volume: 283
Hydrophobic surface: 390.881	Hydrophilic surface: 157.087

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

MMs01975811
IFLAB-ZINC00148427