NCID-ZINC05028482

MMsINC code: MMs02429660

• Type: Neutral
• Formula: C₂₄H₃₇N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(OC)=O)CO
• InChI: InChI=1/C24H37N3O7/c1-15(2)11-18(21(29)26-20(13-28)23(31)33-5)25-22(30)19(12-16(3)4)27-24(32)34-14-17-9-7-6-8-10-17/h6-10,15-16,18-20,28H,11-14H2,1-5H3,(H,25,30)(H,26,29)(H,27,32)/t18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=100.939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.574 g/mol
• logS: -5.27744
• SlogP: 1.7749
• Reactive groups: 0

Topological Properties

• Globularity: 0.119215
• Sterimol/B1: 2.25532
• Sterimol/B2: 4.32034
• Sterimol/B3: 8.04365
• Sterimol/B4: 8.53053
• Sterimol/L: 21.7883

Surface and Volume Properties

• Accessible surface: 837.048
• Positive charged surface: 583.719
• Negative charged surface: 253.328
• Volume: 468.875
• Hydrophobic surface: 584.411
• Hydrophilic surface: 252.637

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: 0
• Oprea's lead like rule: 0