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MMsINC code: MMs00482727

Type: Neutral
Formula: C₁₆H₂₈N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C16H28N2O5/c1-10(2)9-11(17-15(22)23-16(3,4)5)13(19)18-8-6-7-12(18)14(20)21/h10-12H,6-9H2,1-5H3,(H,17,22)(H,20,21)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2739 kcal/mol

Physical Properties
Molecular Weight: 328.409 g/mol	logS: -2.99578	SlogP: 2.0014	Reactive groups: 0

Topological Properties
Globularity: 0.118583	Sterimol/B1: 2.14857	Sterimol/B2: 2.5194	Sterimol/B3: 5.65254
Sterimol/B4: 7.53545	Sterimol/L: 15.3057

Surface and Volume Properties
Accessible surface: 580.943	Positive charged surface: 405.943	Negative charged surface: 175	Volume: 323.375
Hydrophobic surface: 352.61	Hydrophilic surface: 228.333

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

MMs00482728
BACHEM-ZINC02145204