 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1OC)C(=O)NCCO |
| InChI: | InChI=1/C16H23NO9/c1-24-10-6-8(15(23)17-4-5-18)2-3-9(10)25-16-14(22)13(21)12(20)11(7-19)26-16/h2-3,6,11-14,16,18-22H,4-5,7H2,1H3,(H,17,23)/t11-,12+,13-,14+,16+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=135.247 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.358 g/mol | logS: -0.79128 | SlogP: -2.404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100624 | Sterimol/B1: 2.29781 | Sterimol/B2: 3.38979 | Sterimol/B3: 5.1721 | |||
| Sterimol/B4: 9.07722 | Sterimol/L: 16.2498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.121 | Positive charged surface: 497.419 | Negative charged surface: 123.702 | Volume: 327 | |||
| Hydrophobic surface: 362.928 | Hydrophilic surface: 258.193 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.