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MMsINC code: MMs00483023

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C16H22N2O5/c1-11(2)8-13(15(20)21)18-14(19)9-17-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7232 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.33566	SlogP: 1.7947	Reactive groups: 0

Topological Properties
Globularity: 0.0517265	Sterimol/B1: 2.57158	Sterimol/B2: 3.41229	Sterimol/B3: 4.09408
Sterimol/B4: 7.11376	Sterimol/L: 18.9225

Surface and Volume Properties
Accessible surface: 622.454	Positive charged surface: 391.681	Negative charged surface: 230.773	Volume: 310.875
Hydrophobic surface: 383.07	Hydrophilic surface: 239.384

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

MMs00483024
BACHEM-ZINC02390947