 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1c2c(cc3OCOc13)C(C1C(C2)COC1=O)c1cc(O C)c(OC)c(OC)c1 |
| InChI: | InChI=1/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3/t12-,18+,19-,20-,21-,22-,23-,28+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=218.736 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.551 g/mol | logS: -3.15473 | SlogP: 0.09697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137469 | Sterimol/B1: 2.03917 | Sterimol/B2: 5.89501 | Sterimol/B3: 6.78872 | |||
| Sterimol/B4: 9.10253 | Sterimol/L: 18.266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.093 | Positive charged surface: 657.812 | Negative charged surface: 135.281 | Volume: 496.125 | |||
| Hydrophobic surface: 526.582 | Hydrophilic surface: 266.511 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.