FDA-ZINC03831564

MMsINC code: MMs01727453

• Type: Neutral
• Formula: C₂₄H₃₄N₂O₅
• SMILES: O(C(=O)C(NC(C(=O)N1C2C(CC1C(O)=O)CCCC2)C)CCc1ccccc1)CC
• InChI: InChI=1/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=137.469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.545 g/mol
• logS: -4.20994
• SlogP: 2.77327
• Reactive groups: 0

Topological Properties

• Globularity: 0.12811
• Sterimol/B1: 2.41464
• Sterimol/B2: 4.49753
• Sterimol/B3: 4.52906
• Sterimol/B4: 11.2738
• Sterimol/L: 15.1813

Surface and Volume Properties

• Accessible surface: 725.467
• Positive charged surface: 494.699
• Negative charged surface: 230.768
• Volume: 423.5
• Hydrophobic surface: 585.964
• Hydrophilic surface: 139.503

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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