SPECS-ZINC04104826

MMsINC code: MMs03937021

• Type: Neutral
• Formula: C₁₇H₂₆O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(C)C(O)C2)C(OC)=O
• InChI: InChI=1/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=112.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.385 g/mol
• logS: -0.22041
• SlogP: -2.1508
• Reactive groups: 0

Topological Properties

• Globularity: 0.0797755
• Sterimol/B1: 2.19173
• Sterimol/B2: 3.5102
• Sterimol/B3: 4.36018
• Sterimol/B4: 9.31566
• Sterimol/L: 14.9318

Surface and Volume Properties

• Accessible surface: 618.676
• Positive charged surface: 479.278
• Negative charged surface: 139.398
• Volume: 339.625
• Hydrophobic surface: 343.18
• Hydrophilic surface: 275.496

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1