AURORAFEINCHEMIE-ZINC03882100

MMsINC code: MMs00457661

• Type: Neutral
• Formula: C₁₇H₂₄O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)CO)C(OC)=O
• InChI: InChI=1/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=98.9755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.369 g/mol
• logS: -0.00603
• SlogP: -2.2291
• Reactive groups: 0

Topological Properties

• Globularity: 0.0768321
• Sterimol/B1: 3.00424
• Sterimol/B2: 4.06129
• Sterimol/B3: 4.26447
• Sterimol/B4: 8.56331
• Sterimol/L: 15.4901

Surface and Volume Properties

• Accessible surface: 599.925
• Positive charged surface: 465.576
• Negative charged surface: 134.349
• Volume: 337.25
• Hydrophobic surface: 327.35
• Hydrophilic surface: 272.575

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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