PUBCHEM-ZINC04102159

MMsINC code: MMs03091660

• Type: Neutral
• Formula: C₂₅H₃₂O₁₃
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1OC=C(C2C1C(=CC2)C)C(OC)=O
• InChI: InChI=1/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3/t16-,18-,19-,20-,21+,22-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=98.8767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.518 g/mol
• logS: -3.00166
• SlogP: 1.0817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0582454
• Sterimol/B1: 3.27416
• Sterimol/B2: 3.53541
• Sterimol/B3: 4.15274
• Sterimol/B4: 12.1811
• Sterimol/L: 17.9227

Surface and Volume Properties

• Accessible surface: 801.821
• Positive charged surface: 519.251
• Negative charged surface: 282.57
• Volume: 478.125
• Hydrophobic surface: 620.979
• Hydrophilic surface: 180.842

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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