SIAL-ZINC02564502

MMsINC code: MMs03914540

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C22H26N2O5/c1-15(2)19(24-22(28)29-14-17-11-7-4-8-12-17)20(25)23-18(21(26)27)13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=76.8094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.459 g/mol
• logS: -4.33636
• SlogP: 3.01587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0482367
• Sterimol/B1: 2.49593
• Sterimol/B2: 2.81898
• Sterimol/B3: 4.56917
• Sterimol/B4: 9.35732
• Sterimol/L: 19.1531

Surface and Volume Properties

• Accessible surface: 683.91
• Positive charged surface: 410.854
• Negative charged surface: 273.056
• Volume: 388.25
• Hydrophobic surface: 500.006
• Hydrophilic surface: 183.904

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1