MMsINC Database Search


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MMsINC code: MMs01720061

Type: Neutral
Formula: C₁₆H₂₂N₂O₆

SMILES:

O(C)c1cc(C(OCC(=O)N)=O)c(NC(=O)C(C)(C)C)cc1OC

InChI:

InChI=1/C16H22N2O6/c1-16(2,3)15(21)18-10-7-12(23-5)11(22-4)6-9(10)14(20)24-8-13(17)19/h6-7H,8H2,1-5H3,(H2,17,19)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.244 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -2.96069	SlogP: 1.3305	Reactive groups: 0

Topological Properties
Globularity: 0.0546125	Sterimol/B1: 2.5457	Sterimol/B2: 4.14322	Sterimol/B3: 4.48194
Sterimol/B4: 8.27549	Sterimol/L: 14.6216

Surface and Volume Properties
Accessible surface: 600.516	Positive charged surface: 453.743	Negative charged surface: 146.773	Volume: 315.25
Hydrophobic surface: 381.63	Hydrophilic surface: 218.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.