PUBCHEM-ZINC03010392

MMsINC code: MMs02979486

• Type: Neutral
• Formula: C₂₆H₂₃N₃O₆
• SMILES: O1CC(O)C(O)C(O)C1n1cc(c2c1cccc2)C1=C(c2c3c(n(c2)C)cccc3)C(=O)NC1=O
• InChI: InChI=1/C26H23N3O6/c1-28-10-15(13-6-2-4-8-17(13)28)20-21(25(34)27-24(20)33)16-11-29(18-9-5-3-7-14(16)18)26-23(32)22(31)19(30)12-35-26/h2-11,19,22-23,26,30-32H,12H2,1H3,(H,27,33,34)/t19-,22-,23+,26+/m1/s1

Potential Energy
Epot(MMFF94)=109.386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.485 g/mol
• logS: -4.29247
• SlogP: 1.7664
• Reactive groups: 1

Topological Properties

• Globularity: 0.272966
• Sterimol/B1: 1.969
• Sterimol/B2: 5.98641
• Sterimol/B3: 7.24137
• Sterimol/B4: 8.64388
• Sterimol/L: 14.5862

Surface and Volume Properties

• Accessible surface: 724.626
• Positive charged surface: 473.663
• Negative charged surface: 246.776
• Volume: 429.5
• Hydrophobic surface: 470.823
• Hydrophilic surface: 253.803

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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