PUBCHEM-ZINC02981779

MMsINC code: MMs02973471

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅
• SMILES: O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)NC(CCCC)C(O)=O
• InChI: InChI=1/C23H26N2O5/c1-3-4-10-19(23(28)29)24-22(27)20(15-16-8-6-5-7-9-16)25-21(26)17-11-13-18(30-2)14-12-17/h5-9,11-15,19H,3-4,10H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/b20-15-/t19-/m0/s1

Potential Energy
Epot(MMFF94)=133.264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.47 g/mol
• logS: -5.64849
• SlogP: 3.2257
• Reactive groups: 0

Topological Properties

• Globularity: 0.118398
• Sterimol/B1: 2.04058
• Sterimol/B2: 4.81676
• Sterimol/B3: 7.41606
• Sterimol/B4: 7.95492
• Sterimol/L: 18.9298

Surface and Volume Properties

• Accessible surface: 724.277
• Positive charged surface: 454.881
• Negative charged surface: 269.396
• Volume: 398.25
• Hydrophobic surface: 551.987
• Hydrophilic surface: 172.29

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