NCID-ZINC05812390

MMsINC code: MMs02501517

• Type: Neutral
• Formula: C₃₀H₅₀N₂O₈
• SMILES: O1CC(C\C=C\C(C(O)C)C)C(O)C(O)C1C\C(=C/C(OCCCCCCCC(=O)NC1CCCNC1=O)=O)\C
• InChI: InChI=1/C30H50N2O8/c1-20(17-25-29(37)28(36)23(19-40-25)12-9-11-21(2)22(3)33)18-27(35)39-16-8-6-4-5-7-14-26(34)32-24-13-10-15-31-30(24)38/h9,11,18,21-25,28-29,33,36-37H,4-8,10,12-17,19H2,1-3H3,(H,31,38)(H,32,34)/b11-9+,20-18+/t21-,22+,23+,24+,25+,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=121.484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.736 g/mol
• logS: -4.00432
• SlogP: 2.3014
• Reactive groups: 0

Topological Properties

• Globularity: 0.0178242
• Sterimol/B1: 2.50043
• Sterimol/B2: 3.56175
• Sterimol/B3: 5.42596
• Sterimol/B4: 12.2322
• Sterimol/L: 27.0073

Surface and Volume Properties

• Accessible surface: 1038.71
• Positive charged surface: 803.78
• Negative charged surface: 234.932
• Volume: 567
• Hydrophobic surface: 725.564
• Hydrophilic surface: 313.146

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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