MMsINC Database Search


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MMsINC code: MMs00455941

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

o1nc(C)c(COC(=O)C(NC(=O)c2ccccc2)C(C)C)c1C

InChI:

InChI=1/C18H22N2O4/c1-11(2)16(19-17(21)14-8-6-5-7-9-14)18(22)23-10-15-12(3)20-24-13(15)4/h5-9,11,16H,10H2,1-4H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8413 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.71096	SlogP: 3.05564	Reactive groups: 0

Topological Properties
Globularity: 0.10367	Sterimol/B1: 2.38025	Sterimol/B2: 4.13148	Sterimol/B3: 5.51094
Sterimol/B4: 6.15585	Sterimol/L: 17.3006

Surface and Volume Properties
Accessible surface: 596.454	Positive charged surface: 343.442	Negative charged surface: 253.012	Volume: 323
Hydrophobic surface: 482.357	Hydrophilic surface: 114.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.