PEPTECH-ZINC04240264

MMsINC code: MMs02616998

• Type: Neutral
• Formula: C₄₀H₃₆N₂O₅
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(O)=O
• InChI: InChI=1/C40H36N2O5/c43-37(42-40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30)25-24-31(26-38(44)45)41-39(46)47-27-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36/h1-23,31,36H,24-27H2,(H,41,46)(H,42,43)(H,44,45)/t31-/m0/s1

Potential Energy
Epot(MMFF94)=166.246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 624.737 g/mol
• logS: -9.53036
• SlogP: 7.5684
• Reactive groups: 0

Topological Properties

• Globularity: 0.127173
• Sterimol/B1: 3.4126
• Sterimol/B2: 5.83983
• Sterimol/B3: 8.5359
• Sterimol/B4: 9.32547
• Sterimol/L: 21.7118

Surface and Volume Properties

• Accessible surface: 990.897
• Positive charged surface: 568.646
• Negative charged surface: 412.203
• Volume: 608.5
• Hydrophobic surface: 848.385
• Hydrophilic surface: 142.512

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