FDA-ZINC08101067

MMsINC code: MMs01727568

• Type: Neutral
• Formula: C₃₈H₆₉NO₁₃
• SMILES: O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(OC)(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/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20+,21-,22-,23+,24+,25-,26+,27-,29-,30+,31-,32-,33-,35-,36-,37-,38+/m1/s1

Potential Energy
Epot(MMFF94)=390.927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 747.964 g/mol
• logS: -3.90656
• SlogP: 2.4397
• Reactive groups: 0

Topological Properties

• Globularity: 0.502081
• Sterimol/B1: 2.38003
• Sterimol/B2: 4.17832
• Sterimol/B3: 9.53035
• Sterimol/B4: 10.9863
• Sterimol/L: 16.5388

Surface and Volume Properties

• Accessible surface: 881.139
• Positive charged surface: 690.501
• Negative charged surface: 190.638
• Volume: 722.5
• Hydrophobic surface: 657.67
• Hydrophilic surface: 223.469

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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