NCID-ZINC05760338

MMsINC code: MMs02495993

• Type: Ionized
• Formula: C₁₇H₂₁O₁₁-
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)C(OC)=O)C(=O)[O-]
• InChI: InChI=1/C17H22O11/c1-25-15(24)7-3-2-6-8(14(22)23)5-26-16(10(6)7)28-17-13(21)12(20)11(19)9(4-18)27-17/h3,5-6,9-13,16-21H,2,4H2,1H3,(H,22,23)/p-1/t6-,9+,10+,11-,12-,13-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=64.7465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.344 g/mol
• logS: -0.46486
• SlogP: -3.4715
• Reactive groups: 0

Topological Properties

• Globularity: 0.126619
• Sterimol/B1: 2.12009
• Sterimol/B2: 3.76243
• Sterimol/B3: 3.96382
• Sterimol/B4: 10.2545
• Sterimol/L: 13.2696

Surface and Volume Properties

• Accessible surface: 570.97
• Positive charged surface: 369.655
• Negative charged surface: 201.315
• Volume: 335
• Hydrophobic surface: 294.825
• Hydrophilic surface: 276.145

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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