PEPTECH-ZINC04240251

MMsINC code: MMs02616996

• Type: Neutral
• Formula: C₃₉H₃₄N₂O₅
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(O)=O
• InChI: InChI=1/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)24-30(25-37(43)44)40-38(45)46-26-35-33-22-12-10-20-31(33)32-21-11-13-23-34(32)35/h1-23,30,35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t30-/m0/s1

Potential Energy
Epot(MMFF94)=168.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.71 g/mol
• logS: -9.32859
• SlogP: 7.1783
• Reactive groups: 0

Topological Properties

• Globularity: 0.120996
• Sterimol/B1: 2.94293
• Sterimol/B2: 3.25598
• Sterimol/B3: 8.43742
• Sterimol/B4: 11.9048
• Sterimol/L: 21.0614

Surface and Volume Properties

• Accessible surface: 889.61
• Positive charged surface: 499.747
• Negative charged surface: 379.019
• Volume: 588.875
• Hydrophobic surface: 753.485
• Hydrophilic surface: 136.125

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0