 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| 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)/p-1/t12-,13+,14+,15+,16+,17-,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=108.724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.554 g/mol | logS: -4.94335 | SlogP: -0.1955 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104965 | Sterimol/B1: 3.33141 | Sterimol/B2: 3.46156 | Sterimol/B3: 6.384 | |||
| Sterimol/B4: 8.51229 | Sterimol/L: 18.7503 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.286 | Positive charged surface: 494.555 | Negative charged surface: 272.731 | Volume: 457.375 | |||
| Hydrophobic surface: 454.712 | Hydrophilic surface: 312.574 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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 | ||||
|
