MMsINC Database Search


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MMsINC code: MMs00164131

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1ccccc1C(CC)C

InChI:

InChI=1/C18H26N2O4/c1-5-12(2)14-8-6-7-9-15(14)24-11-13(21)10-20-16(22)18(3,4)19-17(20)23/h6-9,12-13,21H,5,10-11H2,1-4H3,(H,19,23)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6866 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -4.03722	SlogP: 2.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0701372	Sterimol/B1: 1.969	Sterimol/B2: 3.41247	Sterimol/B3: 4.8328
Sterimol/B4: 8.93117	Sterimol/L: 16.439

Surface and Volume Properties
Accessible surface: 616.472	Positive charged surface: 409.335	Negative charged surface: 207.137	Volume: 333.125
Hydrophobic surface: 416.991	Hydrophilic surface: 199.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.