FDA-ZINC08101158

MMsINC code: MMs01727707

• Type: Ionized
• Formula: C₃₅H₆₂NO₁₂+
• SMILES: O1C(C)C(C)C(O)C(C)C(=O)C2(OC2)CC(C)C(OC2OC(CC([NH+](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/p+1/t16-,17+,18-,19-,20-,21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,34+,35-/m1/s1

Potential Energy
Epot(MMFF94)=145.578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 688.876 g/mol
• logS: -3.77354
• SlogP: 0.4914
• Reactive groups: 1

Topological Properties

• Globularity: 0.412803
• Sterimol/B1: 3.69343
• Sterimol/B2: 5.0441
• Sterimol/B3: 6.8962
• Sterimol/B4: 10.1069
• Sterimol/L: 16.4839

Surface and Volume Properties

• Accessible surface: 872.396
• Positive charged surface: 649.15
• Negative charged surface: 223.247
• Volume: 679
• Hydrophobic surface: 618.67
• Hydrophilic surface: 253.726

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 1
• 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