 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)\C=C\C(C)C)C(=O)NC1 |
| InChI: | InChI=1/C17H30N2O7/c1-9(2)4-7-12(21)13(22)14(23)15(26-3)17(25)19-11-6-5-10(20)8-18-16(11)24/h4,7,9-15,20-23H,5-6,8H2,1-3H3,(H,18,24)(H,19,25)/b7-4+/t10-,11-,12+,13-,14+,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=121.492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.434 g/mol | logS: -1.67761 | SlogP: -1.948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0442468 | Sterimol/B1: 2.06576 | Sterimol/B2: 3.9669 | Sterimol/B3: 5.31657 | |||
| Sterimol/B4: 6.862 | Sterimol/L: 19.6661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.717 | Positive charged surface: 474.6 | Negative charged surface: 171.117 | Volume: 355.375 | |||
| Hydrophobic surface: 385.156 | Hydrophilic surface: 260.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.