FDA-ZINC08101076

MMsINC code: MMs01727579

• Type: Neutral
• Formula: C₄₁H₆₄O₁₃
• SMILES: O1C(C)C(OC2OC(C)C(O)C(O)C2)C(O)CC1OC1C(OC(OC2CC3CCC4C(CCC5(C)C(CCC45O)C4=CC(OC4)=O)C3(CC2)C)CC1O)C
• InChI: InChI=1/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21+,22+,24-,25-,26-,27+,28-,29-,30+,31+,33-,34+,35-,36+,37-,38-,39-,40+,41+/m1/s1

Potential Energy
Epot(MMFF94)=265.85 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 764.95 g/mol
• logS: -6.38851
• SlogP: 3.2473
• Reactive groups: 0

Topological Properties

• Globularity: 0.0618891
• Sterimol/B1: 2.79235
• Sterimol/B2: 5.52588
• Sterimol/B3: 8.10433
• Sterimol/B4: 8.57323
• Sterimol/L: 26.0501

Surface and Volume Properties

• Accessible surface: 1086.9
• Positive charged surface: 817.056
• Negative charged surface: 269.844
• Volume: 712.375
• Hydrophobic surface: 719.184
• Hydrophilic surface: 367.716

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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