NCID-ZINC04769192

MMsINC code: MMs02401922

• Type: Neutral
• Formula: C₁₈H₂₂O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C2C3C1C(=CC3OC2=O)COC(=O)C
• InChI: InChI=1/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10-,11+,12+,13+,14+,15+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=182.699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.363 g/mol
• logS: -0.57757
• SlogP: -2.296
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544953
• Sterimol/B1: 2.72486
• Sterimol/B2: 2.95226
• Sterimol/B3: 3.66019
• Sterimol/B4: 10.4865
• Sterimol/L: 15.6838

Surface and Volume Properties

• Accessible surface: 628.835
• Positive charged surface: 429.953
• Negative charged surface: 198.882
• Volume: 344.375
• Hydrophobic surface: 327.244
• Hydrophilic surface: 301.591

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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