PUBCHEM-ZINC04102153

MMsINC code: MMs03091654

• Type: Neutral
• Formula: C₁₇H₂₆O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(CO)C(O)C2)C(OC)=O
• InChI: InChI=1/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3/t6-,7+,9+,10-,11+,12-,13+,14-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=109.759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.384 g/mol
• logS: 0.30934
• SlogP: -3.1784
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746377
• Sterimol/B1: 2.3731
• Sterimol/B2: 3.51708
• Sterimol/B3: 3.77737
• Sterimol/B4: 10.1602
• Sterimol/L: 14.8587

Surface and Volume Properties

• Accessible surface: 632.15
• Positive charged surface: 491.1
• Negative charged surface: 141.05
• Volume: 347
• Hydrophobic surface: 335.407
• Hydrophilic surface: 296.743

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• 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