FDA-ZINC08101155

MMsINC code: MMs01727700

• Type: Neutral
• Formula: C₃₅H₆₁NO₁₂
• SMILES: O1C(C)C(C)C(O)C(C)C(=O)C2(OC2)CC(C)C(OC2OC(CC(N(C)C)C2O)C)C(C)C(OC2OC(C)C(O)C(OC)C2)C(C)C1=O
• InChI: InChI=1/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,34+,35-/m1/s1

Potential Energy
Epot(MMFF94)=254.987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 687.868 g/mol
• logS: -3.79793
• SlogP: 1.9085
• Reactive groups: 1

Topological Properties

• Globularity: 0.391954
• Sterimol/B1: 2.22866
• Sterimol/B2: 6.52365
• Sterimol/B3: 7.01855
• Sterimol/B4: 9.06988
• Sterimol/L: 16.0468

Surface and Volume Properties

• Accessible surface: 837.046
• Positive charged surface: 610.648
• Negative charged surface: 226.398
• Volume: 663.125
• Hydrophobic surface: 614.811
• Hydrophilic surface: 222.235

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 12
• 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