MMsINC Database Search


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MMsINC code: MMs01467518

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(OCC)=O)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H22N2O6/c1-5-27-20(26)18-11(2)17(12(3)21-18)19(25)28-10-16(24)22-15-8-6-7-14(9-15)13(4)23/h6-9,21H,5,10H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2857 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -3.85425	SlogP: 2.80634	Reactive groups: 0

Topological Properties
Globularity: 0.0709006	Sterimol/B1: 3.4904	Sterimol/B2: 3.65733	Sterimol/B3: 5.76012
Sterimol/B4: 6.98421	Sterimol/L: 20.1626

Surface and Volume Properties
Accessible surface: 709.971	Positive charged surface: 433.237	Negative charged surface: 276.735	Volume: 361.875
Hydrophobic surface: 496.297	Hydrophilic surface: 213.674

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.