IBS-ZINC01875238

MMsINC code: MMs01779471

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅
• SMILES: O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCC(O)=O
• InChI: InChI=1/C23H26N2O5/c1-16(2)30-19-12-10-17(11-13-19)15-20(23(29)24-14-6-9-21(26)27)25-22(28)18-7-4-3-5-8-18/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/b20-15-

Potential Energy
Epot(MMFF94)=124.017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.47 g/mol
• logS: -4.82718
• SlogP: 3.2257
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332634
• Sterimol/B1: 2.24751
• Sterimol/B2: 4.58309
• Sterimol/B3: 6.20669
• Sterimol/B4: 6.64071
• Sterimol/L: 20.4126

Surface and Volume Properties

• Accessible surface: 713.974
• Positive charged surface: 435.034
• Negative charged surface: 278.94
• Volume: 397.75
• Hydrophobic surface: 507.754
• Hydrophilic surface: 206.22

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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