FDA-ZINC03831563

MMsINC code: MMs01727452

• Type: Ionized
• Formula: C₂₄H₃₃N₂O₅-
• 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)/p-1/t16-,18+,19-,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=102.141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.537 g/mol
• logS: -4.47039
• SlogP: 1.43857
• Reactive groups: 0

Topological Properties

• Globularity: 0.159969
• Sterimol/B1: 2.47608
• Sterimol/B2: 4.95116
• Sterimol/B3: 5.52972
• Sterimol/B4: 9.44428
• Sterimol/L: 17.8537

Surface and Volume Properties

• Accessible surface: 695.812
• Positive charged surface: 446.014
• Negative charged surface: 249.798
• Volume: 429.375
• Hydrophobic surface: 542.187
• Hydrophilic surface: 153.625

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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