FDA-ZINC08101052

MMsINC code: MMs01727541

• Type: Neutral
• Formula: C₄₃H₆₆O₁₄
• SMILES: O1C(C)C(OC2OC(C)C(O)C(OC(=O)C)C2)C(O)CC1OC1C(OC(OC2CC3CCC4C(CCC5(C)C(CCC45O)C4=CC(OC4)=O)C3(CC2)C)CC1O)C
• InChI: InChI=1/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26+,27+,28+,29-,30+,31-,32-,33+,35+,36+,37-,38+,39+,40+,41+,42-,43-/m0/s1

Potential Energy
Epot(MMFF94)=268.724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 806.987 g/mol
• logS: -7.00658
• SlogP: 3.8181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0533209
• Sterimol/B1: 4.71464
• Sterimol/B2: 6.52343
• Sterimol/B3: 7.87198
• Sterimol/B4: 7.87816
• Sterimol/L: 26.0336

Surface and Volume Properties

• Accessible surface: 1149.18
• Positive charged surface: 838.054
• Negative charged surface: 311.122
• Volume: 757.5
• Hydrophobic surface: 776.752
• Hydrophilic surface: 372.428

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 20

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0