AURORAFEINCHEMIE-ZINC04270034

MMsINC code: MMs00469188

• Type: Neutral
• Formula: C₁₉H₂₄O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C2C3C1C(=CC3CC2=O)COC(=O)C
• InChI: InChI=1/C19H24O10/c1-7(21)26-5-9-2-8-3-11(22)10-6-27-18(14(9)13(8)10)29-19-17(25)16(24)15(23)12(4-20)28-19/h2,6,8,12-20,23-25H,3-5H2,1H3/t8-,12-,13-,14-,15-,16+,17-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=110.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.391 g/mol
• logS: -0.13915
• SlogP: -1.6324
• Reactive groups: 1

Topological Properties

• Globularity: 0.0675429
• Sterimol/B1: 2.55134
• Sterimol/B2: 3.95454
• Sterimol/B3: 4.01895
• Sterimol/B4: 9.33172
• Sterimol/L: 15.9323

Surface and Volume Properties

• Accessible surface: 651.117
• Positive charged surface: 447.732
• Negative charged surface: 203.385
• Volume: 356.5
• Hydrophobic surface: 368.328
• Hydrophilic surface: 282.789

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: 0
• Oprea's lead like rule: 1