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MMsINC code: MMs03246171

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H22N2O5/c1-16(2,3)23-15(22)17-10-13(19)18-12(14(20)21)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5753 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.81934	SlogP: 1.32317	Reactive groups: 0

Topological Properties
Globularity: 0.062799	Sterimol/B1: 3.34501	Sterimol/B2: 3.83341	Sterimol/B3: 4.18927
Sterimol/B4: 7.64834	Sterimol/L: 15.7668

Surface and Volume Properties
Accessible surface: 599.74	Positive charged surface: 374.731	Negative charged surface: 225.009	Volume: 309.625
Hydrophobic surface: 373.654	Hydrophilic surface: 226.086

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03246172
PUBCHEM-ZINC05353580