NCID-ZINC05706729

MMsINC code: MMs02487456

• Type: Neutral
• Formula: C₃₅H₃₄N₂O₈
• SMILES: O(C(OCc1ccccc1)=O)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(OCc1ccccc1)=O)C
• InChI: InChI=1/C35H34N2O8/c1-25(33(39)42-22-27-11-5-2-6-12-27)36-32(38)31(37-34(40)43-23-28-13-7-3-8-14-28)21-26-17-19-30(20-18-26)45-35(41)44-24-29-15-9-4-10-16-29/h2-20,25,31H,21-24H2,1H3,(H,36,38)(H,37,40)/t25-,31-/m1/s1

Potential Energy
Epot(MMFF94)=138.808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.663 g/mol
• logS: -8.30393
• SlogP: 6.28697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0295896
• Sterimol/B1: 2.14708
• Sterimol/B2: 5.764
• Sterimol/B3: 6.73584
• Sterimol/B4: 9.50029
• Sterimol/L: 28.5721

Surface and Volume Properties

• Accessible surface: 1060.88
• Positive charged surface: 614.764
• Negative charged surface: 446.112
• Volume: 580.75
• Hydrophobic surface: 872.47
• Hydrophilic surface: 188.41

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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