NCID-ZINC05437408

MMsINC code: MMs02461988

• Type: Neutral
• Formula: C₂₄H₃₄N₄O₇
• SMILES: O1CC(NC(OCc2ccccc2)=O)C(=O)NC(C)C(=O)NCCCCC(=O)NC(C(C)C)C1=O
• InChI: InChI=1/C24H34N4O7/c1-15(2)20-23(32)34-14-18(27-24(33)35-13-17-9-5-4-6-10-17)22(31)26-16(3)21(30)25-12-8-7-11-19(29)28-20/h4-6,9-10,15-16,18,20H,7-8,11-14H2,1-3H3,(H,25,30)(H,26,31)(H,27,33)(H,28,29)/t16-,18+,20-/m1/s1

Potential Energy
Epot(MMFF94)=112.712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.557 g/mol
• logS: -4.02597
• SlogP: 1.0366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443153
• Sterimol/B1: 2.01627
• Sterimol/B2: 3.3608
• Sterimol/B3: 5.20909
• Sterimol/B4: 10.2644
• Sterimol/L: 19.8351

Surface and Volume Properties

• Accessible surface: 777.242
• Positive charged surface: 519.482
• Negative charged surface: 257.76
• Volume: 462.75
• Hydrophobic surface: 559.223
• Hydrophilic surface: 218.019

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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