NCID-ZINC05542171

MMsINC code: MMs02472459

• Type: Neutral
• Formula: C₃₆H₄₅N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C36H45N3O6/c1-25(2)21-31(34(42)44-24-28-19-13-8-14-20-28)38-32(40)29(22-26-15-9-6-10-16-26)37-33(41)30(23-27-17-11-7-12-18-27)39-35(43)45-36(3,4)5/h6-20,25,29-31H,21-24H2,1-5H3,(H,37,41)(H,38,40)(H,39,43)/t29-,30-,31-/m1/s1

Potential Energy
Epot(MMFF94)=175.093 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.771 g/mol
• logS: -8.56093
• SlogP: 5.39054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0807183
• Sterimol/B1: 4.38001
• Sterimol/B2: 4.63309
• Sterimol/B3: 5.09156
• Sterimol/B4: 9.77239
• Sterimol/L: 23.8031

Surface and Volume Properties

• Accessible surface: 986.507
• Positive charged surface: 623.429
• Negative charged surface: 363.078
• Volume: 617.375
• Hydrophobic surface: 818.737
• Hydrophilic surface: 167.77

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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