MMsINC Database Search


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MMsINC code: MMs00848656

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1c(cccc1C)C

InChI:

InChI=1/C16H22N2O4/c1-10-6-5-7-11(2)13(10)22-9-12(19)8-18-14(20)16(3,4)17-15(18)21/h5-7,12,19H,8-9H2,1-4H3,(H,17,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5775 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.65203	SlogP: 1.37354	Reactive groups: 0

Topological Properties
Globularity: 0.0496931	Sterimol/B1: 2.33511	Sterimol/B2: 3.42584	Sterimol/B3: 3.57028
Sterimol/B4: 7.18047	Sterimol/L: 16.8528

Surface and Volume Properties
Accessible surface: 558.27	Positive charged surface: 350.243	Negative charged surface: 208.027	Volume: 298.375
Hydrophobic surface: 402.85	Hydrophilic surface: 155.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.