FDA-ZINC08101094

MMsINC code: MMs01727604

• Type: Neutral
• Formula: C₄₃H₇₅NO₁₆
• SMILES: O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(O)(C)C(OC2OC(CC(N(C)C)C2OC(=O)CCC(OCC)=O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C
• InChI: InChI=1/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23+,24-,25-,26+,27+,28-,29+,32-,34+,35-,36-,37-,38-,40-,41-,42-,43-/m1/s1

Potential Energy
Epot(MMFF94)=761.373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 862.064 g/mol
• logS: -4.67131
• SlogP: 2.6798
• Reactive groups: 1

Topological Properties

• Globularity: 0.500467
• Sterimol/B1: 5.4394
• Sterimol/B2: 6.47718
• Sterimol/B3: 8.46767
• Sterimol/B4: 8.74166
• Sterimol/L: 17.3312

Surface and Volume Properties

• Accessible surface: 917.643
• Positive charged surface: 697.916
• Negative charged surface: 219.727
• Volume: 799.375
• Hydrophobic surface: 655.358
• Hydrophilic surface: 262.285

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 18

Drug- and Lead-like Properties

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