MMsINC Database Search


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MMsINC code: MMs01354872

Type: Neutral
Formula: C₁₇H₂₄N₂O₆

SMILES:

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

InChI:

InChI=1/C17H24N2O6/c1-17(2,3)19-16(22)18-14(20)11-25-15(21)9-10-24-13-7-5-12(23-4)6-8-13/h5-8H,9-11H2,1-4H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1586 kcal/mol

Physical Properties
Molecular Weight: 352.387 g/mol	logS: -3.15846	SlogP: 1.6316	Reactive groups: 1

Topological Properties
Globularity: 0.0127993	Sterimol/B1: 2.37502	Sterimol/B2: 3.84748	Sterimol/B3: 4.38699
Sterimol/B4: 4.87421	Sterimol/L: 23.3435

Surface and Volume Properties
Accessible surface: 663.194	Positive charged surface: 459.287	Negative charged surface: 203.907	Volume: 335.875
Hydrophobic surface: 467.774	Hydrophilic surface: 195.42

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.