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MMsINC code: MMs03330238

Type: Tautomer
Formula: C₁₆H₂₈N₂O₅

SMILES:

OC(=O)C(NC(=O)C(NC(=O)CC(=O)C)CC(C)C)CC(C)C

InChI:

InChI=1/C16H28N2O5/c1-9(2)6-12(17-14(20)8-11(5)19)15(21)18-13(16(22)23)7-10(3)4/h9-10,12-13H,6-8H2,1-5H3,(H,17,20)(H,18,21)(H,22,23)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.603 kcal/mol

Physical Properties
Molecular Weight: 328.409 g/mol	logS: -3.27099	SlogP: 1.1119	Reactive groups: 1

Topological Properties
Globularity: 0.0883281	Sterimol/B1: 1.97432	Sterimol/B2: 3.27576	Sterimol/B3: 5.53692
Sterimol/B4: 8.45119	Sterimol/L: 16.9474

Surface and Volume Properties
Accessible surface: 597.929	Positive charged surface: 392.156	Negative charged surface: 205.774	Volume: 327.375
Hydrophobic surface: 350.767	Hydrophilic surface: 247.162

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs03330237
PUBCHEM-ZINC05632959