PUBCHEM-ZINC04102157

MMsINC code: MMs03091659

• Type: Neutral
• Formula: C₂₅H₃₄O₁₄
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1OC=C(C2C1C(C)C(O)C2)C(OC)=O
• InChI: InChI=1/C25H34O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,17-22,24-25,30H,7,9H2,1-6H3/t10-,15+,17+,18+,19+,20+,21-,22+,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=109.178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.533 g/mol
• logS: -2.69269
• SlogP: 0.1324
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643254
• Sterimol/B1: 2.63854
• Sterimol/B2: 3.88871
• Sterimol/B3: 5.18806
• Sterimol/B4: 11.4509
• Sterimol/L: 17.8316

Surface and Volume Properties

• Accessible surface: 826.679
• Positive charged surface: 547.763
• Negative charged surface: 278.916
• Volume: 491.375
• Hydrophobic surface: 603.882
• Hydrophilic surface: 222.797

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• 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