MMsINC Database Search


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MMsINC code: MMs01367348

Type: Neutral
Formula: C₁₆H₂₂N₂O₆

SMILES:

O(CCC(OCC(=O)NC(=O)NC(C)C)=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H22N2O6/c1-11(2)17-16(21)18-14(19)10-24-15(20)8-9-23-13-6-4-12(22-3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0387 kcal/mol

Physical Properties
Molecular Weight: 338.36 g/mol	logS: -2.83125	SlogP: 1.2415	Reactive groups: 1

Topological Properties
Globularity: 0.0110209	Sterimol/B1: 2.48059	Sterimol/B2: 2.82808	Sterimol/B3: 4.08733
Sterimol/B4: 5.45348	Sterimol/L: 23.2486

Surface and Volume Properties
Accessible surface: 655.309	Positive charged surface: 458.192	Negative charged surface: 197.118	Volume: 318.25
Hydrophobic surface: 455.765	Hydrophilic surface: 199.544

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.