MMsINC Database Search


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MMsINC code: MMs01288088

Type: Neutral
Formula: C₂₃H₂₆N₂O₆

SMILES:

O(C(=O)c1ccc(cc1NC(=O)c1cc(NC(=O)C(CC)CC)ccc1)C(OC)=O)C

InChI:

InChI=1/C23H26N2O6/c1-5-14(6-2)20(26)24-17-9-7-8-15(12-17)21(27)25-19-13-16(22(28)30-3)10-11-18(19)23(29)31-4/h7-14H,5-6H2,1-4H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.609 kcal/mol

Physical Properties
Molecular Weight: 426.469 g/mol	logS: -5.76176	SlogP: 3.8868	Reactive groups: 0

Topological Properties
Globularity: 0.054378	Sterimol/B1: 4.52986	Sterimol/B2: 4.59508	Sterimol/B3: 5.53506
Sterimol/B4: 8.12978	Sterimol/L: 20.7521

Surface and Volume Properties
Accessible surface: 744.674	Positive charged surface: 512.311	Negative charged surface: 232.363	Volume: 405.625
Hydrophobic surface: 568.172	Hydrophilic surface: 176.502

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.