NCID-ZINC06020093

MMsINC code: MMs02518290

• Type: Neutral
• Formula: C₃₃H₃₃N₃O₉
• SMILES: O=C1NC(CC(=O)NC(CC(=O)NC(C1)C(OCc1ccccc1)=O)C(OCc1ccccc1)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C33H33N3O9/c37-28-16-25(31(40)43-19-22-10-4-1-5-11-22)34-29(38)17-26(32(41)44-20-23-12-6-2-7-13-23)36-30(39)18-27(35-28)33(42)45-21-24-14-8-3-9-15-24/h1-15,25-27H,16-21H2,(H,34,38)(H,35,37)(H,36,39)/t25-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=340.066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.639 g/mol
• logS: -6.43106
• SlogP: 2.6541
• Reactive groups: 0

Topological Properties

• Globularity: 0.552549
• Sterimol/B1: 2.19003
• Sterimol/B2: 2.43684
• Sterimol/B3: 7.83556
• Sterimol/B4: 13.0151
• Sterimol/L: 16.5483

Surface and Volume Properties

• Accessible surface: 825.158
• Positive charged surface: 534.634
• Negative charged surface: 290.524
• Volume: 556.25
• Hydrophobic surface: 712.134
• Hydrophilic surface: 113.024

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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