PUBCHEM-ZINC04098838

MMsINC code: MMs03091276

• Type: Neutral
• Formula: C₂₀H₂₈O₁₂
• SMILES: O1C(COC2OCC(O)C(O)C2O)C(O)C(O)C(O)C1Oc1cc(OC)ccc1C(=O)C
• InChI: InChI=1/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=172.537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.432 g/mol
• logS: -1.06973
• SlogP: -2.4602
• Reactive groups: 0

Topological Properties

• Globularity: 0.0989366
• Sterimol/B1: 2.14083
• Sterimol/B2: 3.87843
• Sterimol/B3: 5.89873
• Sterimol/B4: 9.40722
• Sterimol/L: 16.4063

Surface and Volume Properties

• Accessible surface: 689.258
• Positive charged surface: 505.303
• Negative charged surface: 183.955
• Volume: 397.75
• Hydrophobic surface: 413.6
• Hydrophilic surface: 275.658

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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