MMsINC Database Search


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MMsINC code: MMs02482284

Type: Neutral
Formula: C₁₅H₂₂N₂O₆

SMILES:

O1C(COC(=O)C(C)(C)C)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C15H22N2O6/c1-8-6-17(14(21)16-12(8)19)11-5-9(18)10(23-11)7-22-13(20)15(2,3)4/h6,9-11,18H,5,7H2,1-4H3,(H,16,19,21)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3377 kcal/mol

Physical Properties
Molecular Weight: 326.349 g/mol	logS: -1.51629	SlogP: 0.5072	Reactive groups: 0

Topological Properties
Globularity: 0.0807524	Sterimol/B1: 2.17064	Sterimol/B2: 2.89722	Sterimol/B3: 4.28607
Sterimol/B4: 8.70641	Sterimol/L: 15.3303

Surface and Volume Properties
Accessible surface: 577.228	Positive charged surface: 389.74	Negative charged surface: 187.488	Volume: 297.625
Hydrophobic surface: 345.779	Hydrophilic surface: 231.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.