 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCC(O)=O)(C)C |
| InChI: | InChI=1/C14H21NO8/c1-13(2)20-7-8(21-13)10-12(23-14(3,4)22-10)19-9(7)11(18)15-5-6(16)17/h7-10,12H,5H2,1-4H3,(H,15,18)(H,16,17)/t7-,8-,9+,10+,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=97.0553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.321 g/mol | logS: -2.22016 | SlogP: -0.4163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134544 | Sterimol/B1: 2.25538 | Sterimol/B2: 3.63022 | Sterimol/B3: 5.75542 | |||
| Sterimol/B4: 7.16507 | Sterimol/L: 14.7129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.331 | Positive charged surface: 348.874 | Negative charged surface: 187.457 | Volume: 285.75 | |||
| Hydrophobic surface: 267.38 | Hydrophilic surface: 268.951 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
