NCID-ZINC05124799

MMsINC code: MMs02443940

• Type: Neutral
• Formula: C₃₂H₃₃N₃O₈
• SMILES: O1C(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)CC1NC(=O)N/C(/OC)=N\C(=O)c1ccc(cc1)C
• InChI: InChI=1/C32H33N3O8/c1-19-5-11-22(12-6-19)28(36)34-32(40-4)35-31(39)33-27-17-25(43-30(38)24-15-9-21(3)10-16-24)26(42-27)18-41-29(37)23-13-7-20(2)8-14-23/h5-16,25-27H,17-18H2,1-4H3,(H2,33,34,35,36,39)/t25-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=91.0701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 587.629 g/mol
• logS: -8.46632
• SlogP: 4.25126
• Reactive groups: 0

Topological Properties

• Globularity: 0.103758
• Sterimol/B1: 3.08608
• Sterimol/B2: 6.51054
• Sterimol/B3: 8.80993
• Sterimol/B4: 10.1855
• Sterimol/L: 21.7895

Surface and Volume Properties

• Accessible surface: 1009.3
• Positive charged surface: 626.37
• Negative charged surface: 382.927
• Volume: 551.75
• Hydrophobic surface: 827.382
• Hydrophilic surface: 181.918

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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