PUBCHEM-ZINC06190662

MMsINC code: MMs03590889

• Type: Neutral
• Formula: C₂₂H₃₆N₂O₉
• SMILES: O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(O)=O)(C)C
• InChI: InChI=1/C22H36N2O9/c1-9(2)11(17(25)24-12(10(3)4)19(27)28)23-18(26)15-13-14(31-21(5,6)30-13)16-20(29-15)33-22(7,8)32-16/h9-16,20H,1-8H3,(H,23,26)(H,24,25)(H,27,28)/t11-,12+,13-,14-,15-,16+,20-/m0/s1

Potential Energy
Epot(MMFF94)=138.456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.535 g/mol
• logS: -3.85423
• SlogP: 0.7491
• Reactive groups: 0

Topological Properties

• Globularity: 0.0745001
• Sterimol/B1: 2.4426
• Sterimol/B2: 4.34704
• Sterimol/B3: 4.37551
• Sterimol/B4: 9.95944
• Sterimol/L: 19.5284

Surface and Volume Properties

• Accessible surface: 750.829
• Positive charged surface: 498.989
• Negative charged surface: 251.84
• Volume: 438.25
• Hydrophobic surface: 423.276
• Hydrophilic surface: 327.553

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0