FDA-ZINC08101085

MMsINC code: MMs01727588

• 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)=637.164 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: 0.505131
• Sterimol/B1: 3.99404
• Sterimol/B2: 5.0993
• Sterimol/B3: 7.59687
• Sterimol/B4: 8.5068
• Sterimol/L: 15.4363

Surface and Volume Properties

• Accessible surface: 805.047
• Positive charged surface: 624.924
• Negative charged surface: 180.124
• Volume: 686.25
• Hydrophobic surface: 579.499
• Hydrophilic surface: 225.548

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