MMsINC Database Search


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MMsINC code: MMs00455911

Type: Neutral
Formula: C₁₆H₂₂N₂O₆

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC(C(C)C)C(OCC(=O)N)=O

InChI:

InChI=1/C16H22N2O6/c1-9(2)14(16(21)24-8-13(17)19)18-15(20)10-5-11(22-3)7-12(6-10)23-4/h5-7,9,14H,8H2,1-4H3,(H2,17,19)(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1214 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -3.04925	SlogP: 0.4867	Reactive groups: 0

Topological Properties
Globularity: 0.0577404	Sterimol/B1: 2.36131	Sterimol/B2: 3.6486	Sterimol/B3: 5.20209
Sterimol/B4: 6.03199	Sterimol/L: 18.5049

Surface and Volume Properties
Accessible surface: 601.845	Positive charged surface: 429.93	Negative charged surface: 171.916	Volume: 314.375
Hydrophobic surface: 377.515	Hydrophilic surface: 224.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.