NCID-ZINC05341262

MMsINC code: MMs02453591

• Type: Neutral
• Formula: C₂₆H₂₃N₃O₅
• SMILES: OC(=O)C(NC(=O)c1ccccc1)C/C(/NC(=O)c1ccccc1)=C\NC(=O)c1ccccc1
• InChI: InChI=1/C26H23N3O5/c30-23(18-10-4-1-5-11-18)27-17-21(28-24(31)19-12-6-2-7-13-19)16-22(26(33)34)29-25(32)20-14-8-3-9-15-20/h1-15,17,22H,16H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/b21-17+/t22-/m0/s1

Potential Energy
Epot(MMFF94)=139.909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.486 g/mol
• logS: -5.62783
• SlogP: 2.9611
• Reactive groups: 0

Topological Properties

• Globularity: 0.164499
• Sterimol/B1: 2.47153
• Sterimol/B2: 5.18889
• Sterimol/B3: 5.34249
• Sterimol/B4: 9.22077
• Sterimol/L: 18.4292

Surface and Volume Properties

• Accessible surface: 719.387
• Positive charged surface: 366.354
• Negative charged surface: 353.033
• Volume: 425.75
• Hydrophobic surface: 554.538
• Hydrophilic surface: 164.849

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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