PUBCHEM-ZINC06232649

MMsINC code: MMs03626213

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₉
• SMILES: O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCC(=O)NCC(O)=O)(C)C
• InChI: InChI=1/C16H24N2O9/c1-15(2)24-9-10(25-15)12-14(27-16(3,4)26-12)23-11(9)13(22)18-5-7(19)17-6-8(20)21/h9-12,14H,5-6H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t9-,10+,11+,12+,14-/m0/s1

Potential Energy
Epot(MMFF94)=197.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.373 g/mol
• logS: -2.39273
• SlogP: -1.3001
• Reactive groups: 0

Topological Properties

• Globularity: 0.0896439
• Sterimol/B1: 2.90671
• Sterimol/B2: 4.24084
• Sterimol/B3: 5.35306
• Sterimol/B4: 5.53607
• Sterimol/L: 18.6771

Surface and Volume Properties

• Accessible surface: 596.354
• Positive charged surface: 398.529
• Negative charged surface: 197.825
• Volume: 327.875
• Hydrophobic surface: 286.862
• Hydrophilic surface: 309.492

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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