MMsINC Database Search


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MMsINC code: MMs00483178

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4867 kcal/mol

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

Topological Properties
Globularity: 0.0816176	Sterimol/B1: 1.969	Sterimol/B2: 3.21702	Sterimol/B3: 5.2546
Sterimol/B4: 7.28642	Sterimol/L: 16.3256

Surface and Volume Properties
Accessible surface: 559.933	Positive charged surface: 361.222	Negative charged surface: 198.711	Volume: 306.625
Hydrophobic surface: 335.717	Hydrophilic surface: 224.216

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

MMs00483179
BACHEM-ZINC02504757