FDA-ZINC08101086

MMsINC code: MMs01727590

• Type: Neutral
• Formula: C₃₇H₆₇NO₁₃
• SMILES: O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(O)(C)C(OC2OC(CC(N(C)C)C2O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C
• InChI: InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20-,21-,22+,23+,24-,25+,26-,28-,29+,30-,31-,32-,34-,35-,36-,37-/m1/s1

Potential Energy
Epot(MMFF94)=409.239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 733.937 g/mol
• logS: -3.56138
• SlogP: 1.7856
• Reactive groups: 0

Topological Properties

• Globularity: 0.493223
• Sterimol/B1: 2.45481
• Sterimol/B2: 4.80316
• Sterimol/B3: 8.26028
• Sterimol/B4: 11.229
• Sterimol/L: 15.5277

Surface and Volume Properties

• Accessible surface: 848.315
• Positive charged surface: 653.105
• Negative charged surface: 195.209
• Volume: 705
• Hydrophobic surface: 603.81
• Hydrophilic surface: 244.505

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 13
• 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