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MMsINC code: MMs00766136

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C)c1ccc(cc1NC(=O)C1CCCCC1C(O)=O)C

InChI:

InChI=1/C16H21NO4/c1-10-7-8-14(21-2)13(9-10)17-15(18)11-5-3-4-6-12(11)16(19)20/h7-9,11-12H,3-6H2,1-2H3,(H,17,18)(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4749 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.20289	SlogP: 2.83312	Reactive groups: 0

Topological Properties
Globularity: 0.118257	Sterimol/B1: 2.11695	Sterimol/B2: 2.75387	Sterimol/B3: 5.3826
Sterimol/B4: 8.64088	Sterimol/L: 14.0149

Surface and Volume Properties
Accessible surface: 538.242	Positive charged surface: 390.061	Negative charged surface: 148.181	Volume: 283
Hydrophobic surface: 434.991	Hydrophilic surface: 103.251

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00766137
CHEMBRIDGE-ZINC04197474