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MMsINC code: MMs01819660

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C16H22N2O4/c1-16(2,3)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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8805 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.37356	SlogP: 0.96077	Reactive groups: 0

Topological Properties
Globularity: 0.0868671	Sterimol/B1: 2.86177	Sterimol/B2: 4.37515	Sterimol/B3: 4.77948
Sterimol/B4: 7.01302	Sterimol/L: 14.7472

Surface and Volume Properties
Accessible surface: 579.07	Positive charged surface: 355.762	Negative charged surface: 223.308	Volume: 300.375
Hydrophobic surface: 372.45	Hydrophilic surface: 206.62

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

MMs01819661
IBS-ZINC02269419