MMsINC Database Search


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MMsINC code: MMs00355127

Type: Neutral
Formula: C₂₂H₂₄N₂O₆

SMILES:

O(C(=O)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(cc2)C(OC)=O)cc1)C

InChI:

InChI=1/C22H24N2O6/c1-29-21(27)15-7-11-17(12-8-15)23-19(25)5-3-4-6-20(26)24-18-13-9-16(10-14-18)22(28)30-2/h7-14H,3-6H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.917 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -4.51424	SlogP: 3.3974	Reactive groups: 0

Topological Properties
Globularity: 0.0071406	Sterimol/B1: 2.78905	Sterimol/B2: 3.10163	Sterimol/B3: 4.34802
Sterimol/B4: 4.37736	Sterimol/L: 27.2949

Surface and Volume Properties
Accessible surface: 754.924	Positive charged surface: 529.828	Negative charged surface: 225.096	Volume: 389.75
Hydrophobic surface: 587.007	Hydrophilic surface: 167.917

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.