NCID-ZINC04758230

MMsINC code: MMs02400542

• Type: Neutral
• Formula: C₁₉H₂₀O₉
• SMILES: O1C(C(=O)C2(O)C(C)C(O)C34OC3(C2O)C(O)c2c(cccc2O)C4=O)C1C
• InChI: InChI=1/C19H20O9/c1-6-12(21)18-13(22)8-4-3-5-9(20)10(8)14(23)19(18,28-18)16(25)17(6,26)15(24)11-7(2)27-11/h3-7,11-12,14,16,20-21,23,25-26H,1-2H3/t6-,7+,11+,12-,14+,16-,17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=147.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.36 g/mol
• logS: -2.43398
• SlogP: -1.3158
• Reactive groups: 1

Topological Properties

• Globularity: 0.123434
• Sterimol/B1: 2.41119
• Sterimol/B2: 2.69624
• Sterimol/B3: 4.94245
• Sterimol/B4: 6.87532
• Sterimol/L: 14.7464

Surface and Volume Properties

• Accessible surface: 538.997
• Positive charged surface: 305.534
• Negative charged surface: 233.462
• Volume: 328.5
• Hydrophobic surface: 289.007
• Hydrophilic surface: 249.99

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0