ACROSORGANICS-ZINC04204384

MMsINC code: MMs00016700

• Type: Neutral
• Formula: C₂₈H₃₈O₁₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1C(OC(=O)C)C(OC(=O)C)C(OC1COC(=O)C)OC(=O)C
• InChI: InChI=1/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=121.903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 678.593 g/mol
• logS: -3.40184
• SlogP: -0.8308
• Reactive groups: 0

Topological Properties

• Globularity: 0.232719
• Sterimol/B1: 2.10918
• Sterimol/B2: 2.16487
• Sterimol/B3: 9.26581
• Sterimol/B4: 12.9766
• Sterimol/L: 18.1254

Surface and Volume Properties

• Accessible surface: 1001.49
• Positive charged surface: 600.992
• Negative charged surface: 400.494
• Volume: 581
• Hydrophobic surface: 746.313
• Hydrophilic surface: 255.177

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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