 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2(C)C(O)(C3(C(C(OC(=O)CC[NH+](C)C)C2OC(=O)C)C(CCC3O)(C)C) C)C(=O)CC1(C=C)C |
| InChI: | InChI=1/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3/p+1/t17-,20-,21+,22+,24-,25-,26+,27-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=139.239 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 510.648 g/mol | logS: -3.70784 | SlogP: 0.6054 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.269737 | Sterimol/B1: 2.53437 | Sterimol/B2: 5.57292 | Sterimol/B3: 6.53001 | |||
| Sterimol/B4: 9.4365 | Sterimol/L: 17.4501 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.998 | Positive charged surface: 532.264 | Negative charged surface: 199.734 | Volume: 501.625 | |||
| Hydrophobic surface: 491.614 | Hydrophilic surface: 240.384 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
