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MMsINC code: MMs01874568

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NCCC(=O)NCCCC(O)=O

InChI:

InChI=1/C18H26N2O5/c1-13(2)12-25-15-7-5-14(6-8-15)18(24)20-11-9-16(21)19-10-3-4-17(22)23/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3961 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -2.44616	SlogP: 1.8223	Reactive groups: 0

Topological Properties
Globularity: 0.0101298	Sterimol/B1: 2.0191	Sterimol/B2: 2.41142	Sterimol/B3: 3.77717
Sterimol/B4: 7.80328	Sterimol/L: 23.8529

Surface and Volume Properties
Accessible surface: 689.916	Positive charged surface: 470.623	Negative charged surface: 219.292	Volume: 343.5
Hydrophobic surface: 449.291	Hydrophilic surface: 240.625

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01874569
IBS-ZINC04024408