FDA-ZINC08101096

MMsINC code: MMs01727605

• 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)=400.199 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: 0.260597
• Sterimol/B1: 2.22578
• Sterimol/B2: 2.81941
• Sterimol/B3: 10.2339
• Sterimol/B4: 11.8725
• Sterimol/L: 22.0619

Surface and Volume Properties

• Accessible surface: 1021.41
• Positive charged surface: 782.229
• Negative charged surface: 239.183
• Volume: 819
• Hydrophobic surface: 740.116
• Hydrophilic surface: 281.294

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