PUBCHEM-ZINC06073730

MMsINC code: MMs03526455

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₉
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(NC(OCc1ccccc1)=O)C(=O)NC
• InChI: InChI=1/C20H29N3O9/c1-11(25)22-15-17(27)16(26)14(8-24)32-19(15)30-10-13(18(28)21-2)23-20(29)31-9-12-6-4-3-5-7-12/h3-7,13-17,19,24,26-27H,8-10H2,1-2H3,(H,21,28)(H,22,25)(H,23,29)/t13-,14-,15-,16+,17+,19-/m0/s1

Potential Energy
Epot(MMFF94)=93.7454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.464 g/mol
• logS: -1.66756
• SlogP: -1.7459
• Reactive groups: 0

Topological Properties

• Globularity: 0.134838
• Sterimol/B1: 2.40998
• Sterimol/B2: 3.46793
• Sterimol/B3: 6.27568
• Sterimol/B4: 9.72514
• Sterimol/L: 17.3891

Surface and Volume Properties

• Accessible surface: 735.147
• Positive charged surface: 522.471
• Negative charged surface: 212.676
• Volume: 410.5
• Hydrophobic surface: 484.639
• Hydrophilic surface: 250.508

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0