NCID-ZINC05812381

MMsINC code: MMs02501510

• Type: Neutral
• Formula: C₃₀H₅₀N₂O₉
• SMILES: O1CC(C\C=C\C(C(O)C)C)C(O)C(O)C1C(O)\C(=C/C(OCCCCCCCC(=O)NC1CCCNC1=O)=O)\C
• InChI: InChI=1/C30H50N2O9/c1-19(21(3)33)11-9-12-22-18-41-29(28(38)27(22)37)26(36)20(2)17-25(35)40-16-8-6-4-5-7-14-24(34)32-23-13-10-15-31-30(23)39/h9,11,17,19,21-23,26-29,33,36-38H,4-8,10,12-16,18H2,1-3H3,(H,31,39)(H,32,34)/b11-9+,20-17+/t19-,21+,22+,23-,26+,27-,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=131.477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.735 g/mol
• logS: -3.60641
• SlogP: 1.2722
• Reactive groups: 0

Topological Properties

• Globularity: 0.0174268
• Sterimol/B1: 2.54675
• Sterimol/B2: 3.8169
• Sterimol/B3: 4.68258
• Sterimol/B4: 11.4921
• Sterimol/L: 27.656

Surface and Volume Properties

• Accessible surface: 1031.18
• Positive charged surface: 788.296
• Negative charged surface: 242.881
• Volume: 577
• Hydrophobic surface: 700.088
• Hydrophilic surface: 331.092

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0