PUBCHEM-ZINC05223397

MMsINC code: MMs03225169

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₁₂
• SMILES: O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1Nc1cc(NC(=O)C)ccc1NC(=O)C
• InChI: InChI=1/C22H33N3O12/c1-8(28)23-10-3-4-11(24-9(2)29)12(5-10)25-21-18(33)17(32)20(14(7-27)35-21)37-22-19(34)16(31)15(30)13(6-26)36-22/h3-5,13-22,25-27,30-34H,6-7H2,1-2H3,(H,23,28)(H,24,29)/t13-,14-,15+,16+,17-,18-,19+,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=205.931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.515 g/mol
• logS: -0.66952
• SlogP: -3.3606
• Reactive groups: 0

Topological Properties

• Globularity: 0.096528
• Sterimol/B1: 2.138
• Sterimol/B2: 4.88432
• Sterimol/B3: 5.42549
• Sterimol/B4: 11.2351
• Sterimol/L: 19.1293

Surface and Volume Properties

• Accessible surface: 803.337
• Positive charged surface: 576.275
• Negative charged surface: 227.063
• Volume: 457
• Hydrophobic surface: 418.267
• Hydrophilic surface: 385.07

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0