MMsINC Database Search


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MMsINC code: MMs01494218

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C19H22N2O5/c1-8-15(12(5)22)10(3)20-17(8)14(24)7-26-19(25)18-9(2)16(13(6)23)11(4)21-18/h20-21H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0361 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -2.6304	SlogP: 3.02138	Reactive groups: 0

Topological Properties
Globularity: 0.0215809	Sterimol/B1: 2.44732	Sterimol/B2: 2.72934	Sterimol/B3: 3.67797
Sterimol/B4: 7.1414	Sterimol/L: 19.3175

Surface and Volume Properties
Accessible surface: 646.322	Positive charged surface: 377.202	Negative charged surface: 269.12	Volume: 342.875
Hydrophobic surface: 460.549	Hydrophilic surface: 185.773

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