MMsINC Database Search


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MMsINC code: MMs01465638

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C20H22N2O6/c1-5-27-19(25)14-8-6-7-9-15(14)22-16(24)10-28-20(26)18-11(2)17(13(4)23)12(3)21-18/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)=92.4636 kcal/mol

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

Topological Properties
Globularity: 0.0302117	Sterimol/B1: 2.54591	Sterimol/B2: 2.75478	Sterimol/B3: 4.32152
Sterimol/B4: 8.50427	Sterimol/L: 20.6541

Surface and Volume Properties
Accessible surface: 695.753	Positive charged surface: 437.364	Negative charged surface: 258.388	Volume: 362.875
Hydrophobic surface: 509.975	Hydrophilic surface: 185.778

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.