PUBCHEM-ZINC06135098

MMsINC code: MMs03555237

• Type: Neutral
• Formula: C₂₃H₃₈N₂O₉
• SMILES: O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)=O)(C)C
• InChI: InChI=1/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29)/t12-,13+,14-,15-,16-,17+,21-/m0/s1

Potential Energy
Epot(MMFF94)=127.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.562 g/mol
• logS: -4.6829
• SlogP: 1.1392
• Reactive groups: 0

Topological Properties

• Globularity: 0.0971261
• Sterimol/B1: 3.84894
• Sterimol/B2: 4.10971
• Sterimol/B3: 6.43661
• Sterimol/B4: 6.64936
• Sterimol/L: 20.2625

Surface and Volume Properties

• Accessible surface: 773.175
• Positive charged surface: 506.07
• Negative charged surface: 267.105
• Volume: 457.75
• Hydrophobic surface: 436.056
• Hydrophilic surface: 337.119

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