IFLAB-ZINC04279302

MMsINC code: MMs02035431

• Type: Neutral
• Formula: C₁₉H₂₃NO₉
• SMILES: O1C(C(O)=O)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C19H23NO9/c1-10(21)20-14-15(27-11(2)22)16(28-12(3)23)17(18(24)25)29-19(14)26-9-13-7-5-4-6-8-13/h4-8,14-17,19H,9H2,1-3H3,(H,20,21)(H,24,25)/t14-,15-,16+,17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=75.0075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.391 g/mol
• logS: -2.68012
• SlogP: 0.6472
• Reactive groups: 0

Topological Properties

• Globularity: 0.252323
• Sterimol/B1: 2.55159
• Sterimol/B2: 2.8904
• Sterimol/B3: 8.40321
• Sterimol/B4: 9.04321
• Sterimol/L: 14.9763

Surface and Volume Properties

• Accessible surface: 676.715
• Positive charged surface: 399.507
• Negative charged surface: 277.208
• Volume: 366.375
• Hydrophobic surface: 490.646
• Hydrophilic surface: 186.069

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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