NCID-ZINC04900925

MMsINC code: MMs02415299

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₉
• SMILES: O1C(CO)C(O)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccc(O)cc2)C(O)C1OC
• InChI: InChI=1/C24H30N2O9/c1-33-23-21(30)19(20(29)18(12-27)35-23)26-22(31)17(11-14-7-9-16(28)10-8-14)25-24(32)34-13-15-5-3-2-4-6-15/h2-10,17-21,23,27-30H,11-13H2,1H3,(H,25,32)(H,26,31)/t17-,18-,19+,20+,21+,23-/m0/s1

Potential Energy
Epot(MMFF94)=126.905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.509 g/mol
• logS: -2.95505
• SlogP: 0.06627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488617
• Sterimol/B1: 2.84295
• Sterimol/B2: 2.93229
• Sterimol/B3: 4.67733
• Sterimol/B4: 10.3044
• Sterimol/L: 20.3147

Surface and Volume Properties

• Accessible surface: 788.093
• Positive charged surface: 547.544
• Negative charged surface: 240.549
• Volume: 444.75
• Hydrophobic surface: 539.51
• Hydrophilic surface: 248.583

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