PUBCHEM-ZINC05560787

MMsINC code: MMs03307120

• Type: Neutral
• Formula: C₁₇H₂₈N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(C(CCC)C)(CC)C(=O)NC1=O
• InChI: InChI=1/C17H28N2O8/c1-4-6-8(3)17(5-2)14(24)18-16(26)19(15(17)25)13-12(23)11(22)10(21)9(7-20)27-13/h8-13,20-23H,4-7H2,1-3H3,(H,18,24,26)/t8-,9-,10-,11+,12-,13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=65.491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.417 g/mol
• logS: -2.64541
• SlogP: -1.3027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739348
• Sterimol/B1: 3.36288
• Sterimol/B2: 4.24774
• Sterimol/B3: 4.6377
• Sterimol/B4: 6.11443
• Sterimol/L: 16.608

Surface and Volume Properties

• Accessible surface: 593.333
• Positive charged surface: 409.673
• Negative charged surface: 183.66
• Volume: 345.25
• Hydrophobic surface: 285.527
• Hydrophilic surface: 307.806

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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