MMsINC Database Search


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MMsINC code: MMs01849761

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C(=O)C(C(=O)C(C(O)c1ncccc1)(C)C)(C)C)CC

InChI:

InChI=1/C16H23NO4/c1-6-21-14(20)16(4,5)13(19)15(2,3)12(18)11-9-7-8-10-17-11/h7-10,12,18H,6H2,1-5H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.675 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -1.68833	SlogP: 2.3951	Reactive groups: 0

Topological Properties
Globularity: 0.0887583	Sterimol/B1: 3.07464	Sterimol/B2: 3.33231	Sterimol/B3: 3.74236
Sterimol/B4: 6.60357	Sterimol/L: 15.5188

Surface and Volume Properties
Accessible surface: 523.852	Positive charged surface: 350.482	Negative charged surface: 173.369	Volume: 289.375
Hydrophobic surface: 381.799	Hydrophilic surface: 142.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.