 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(=O)[O-])(C)C |
| InChI: | InChI=1/C17H27NO8/c1-7(2)8(14(20)21)18-13(19)11-9-10(24-16(3,4)23-9)12-15(22-11)26-17(5,6)25-12/h7-12,15H,1-6H3,(H,18,19)(H,20,21)/p-1/t8-,9-,10+,11-,12-,15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.4686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.394 g/mol | logS: -3.21136 | SlogP: -0.7264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100442 | Sterimol/B1: 2.81187 | Sterimol/B2: 3.54947 | Sterimol/B3: 3.9937 | |||
| Sterimol/B4: 8.61037 | Sterimol/L: 15.4724 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.016 | Positive charged surface: 384.654 | Negative charged surface: 206.362 | Volume: 340.75 | |||
| Hydrophobic surface: 353.215 | Hydrophilic surface: 237.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
