TOSLAB-ZINC05274143

MMsINC code: MMs03949671

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₅
• SMILES: O(C(C)C)c1ccc(cc1)C(=O)NC(CCCCNC(=O)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C24H30N2O5/c1-17(2)31-20-13-11-19(12-14-20)23(28)26-21(24(29)30)10-6-7-15-25-22(27)16-18-8-4-3-5-9-18/h3-5,8-9,11-14,17,21H,6-7,10,15-16H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=90.8145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.513 g/mol
• logS: -4.8389
• SlogP: 3.18597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0367935
• Sterimol/B1: 2.5971
• Sterimol/B2: 2.67648
• Sterimol/B3: 4.80533
• Sterimol/B4: 11.7153
• Sterimol/L: 21.4804

Surface and Volume Properties

• Accessible surface: 788.178
• Positive charged surface: 506.729
• Negative charged surface: 281.448
• Volume: 422.75
• Hydrophobic surface: 579.345
• Hydrophilic surface: 208.833

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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