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MMsINC code: MMs01724683

Type: Neutral
Formula: C₂₀H₂₆N₂O₆

SMILES:

O(C(=O)CC(NC(=O)C)c1ccccc1)CC(=O)N1CCC(CC1)C(OC)=O

InChI:

InChI=1/C20H26N2O6/c1-14(23)21-17(15-6-4-3-5-7-15)12-19(25)28-13-18(24)22-10-8-16(9-11-22)20(26)27-2/h3-7,16-17H,8-13H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1006 kcal/mol

Physical Properties
Molecular Weight: 390.436 g/mol	logS: -2.61207	SlogP: 1.3042	Reactive groups: 1

Topological Properties
Globularity: 0.0613068	Sterimol/B1: 2.1389	Sterimol/B2: 3.56409	Sterimol/B3: 5.01664
Sterimol/B4: 7.71708	Sterimol/L: 21.0384

Surface and Volume Properties
Accessible surface: 704.081	Positive charged surface: 490.436	Negative charged surface: 213.645	Volume: 372
Hydrophobic surface: 567.378	Hydrophilic surface: 136.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.