NCID-ZINC05053064

MMsINC code: MMs02434377

• Type: Neutral
• Formula: C₃₁H₃₄N₂O₈
• SMILES: O(C(C(=O)C(O)C1N(Cc2c1nc1c(c2)cccc1)C(=O)CCOCc1ccccc1)(CC)C(OCC)=O)C(=O)C
• InChI: InChI=1/C31H34N2O8/c1-4-31(41-20(3)34,30(38)40-5-2)29(37)28(36)27-26-23(17-22-13-9-10-14-24(22)32-26)18-33(27)25(35)15-16-39-19-21-11-7-6-8-12-21/h6-14,17,27-28,36H,4-5,15-16,18-19H2,1-3H3/t27-,28-,31-/m0/s1

Potential Energy
Epot(MMFF94)=144.761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.619 g/mol
• logS: -5.89004
• SlogP: 4.0583
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934103
• Sterimol/B1: 2.1536
• Sterimol/B2: 2.74292
• Sterimol/B3: 7.81394
• Sterimol/B4: 11.5861
• Sterimol/L: 21.4731

Surface and Volume Properties

• Accessible surface: 881.445
• Positive charged surface: 571.521
• Negative charged surface: 304.509
• Volume: 527.625
• Hydrophobic surface: 745.141
• Hydrophilic surface: 136.304

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0