PUBCHEM-ZINC04012691

MMsINC code: MMs03087199

• Type: Neutral
• Formula: C₁₉H₂₇NO₉
• SMILES: O1C(COC(=O)C(NC(OCc2ccccc2)=O)C(C)C)C(O)C(O)C(O)C1O
• InChI: InChI=1/C19H27NO9/c1-10(2)13(20-19(26)28-8-11-6-4-3-5-7-11)17(24)27-9-12-14(21)15(22)16(23)18(25)29-12/h3-7,10,12-16,18,21-23,25H,8-9H2,1-2H3,(H,20,26)/t12-,13-,14+,15+,16+,18-/m1/s1

Potential Energy
Epot(MMFF94)=96.578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.423 g/mol
• logS: -2.1088
• SlogP: -0.4531
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587199
• Sterimol/B1: 2.16257
• Sterimol/B2: 3.17741
• Sterimol/B3: 6.31594
• Sterimol/B4: 7.32652
• Sterimol/L: 21.0365

Surface and Volume Properties

• Accessible surface: 708.457
• Positive charged surface: 483.467
• Negative charged surface: 224.99
• Volume: 374.75
• Hydrophobic surface: 426.748
• Hydrophilic surface: 281.709

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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