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MMsINC code: MMs01356952

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

O(C(=O)c1c(C(=O)COC(=O)CCCc2c3c([nH]c2)cccc3)c([nH]c1C)C)CC

InChI:

InChI=1/C23H26N2O5/c1-4-29-23(28)22-15(3)25-14(2)21(22)19(26)13-30-20(27)11-7-8-16-12-24-18-10-6-5-9-17(16)18/h5-6,9-10,12,24-25H,4,7-8,11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4706 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -4.07986	SlogP: 4.03831	Reactive groups: 1

Topological Properties
Globularity: 0.036569	Sterimol/B1: 2.45913	Sterimol/B2: 2.77533	Sterimol/B3: 4.35304
Sterimol/B4: 10.1011	Sterimol/L: 20.2235

Surface and Volume Properties
Accessible surface: 755.017	Positive charged surface: 471.655	Negative charged surface: 279.071	Volume: 400.5
Hydrophobic surface: 551.95	Hydrophilic surface: 203.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.