 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C(O)CC1OC12C(Cc3c(C1=O)c(O)c1c(cc(O)cc1O)c3)C(OC)C (O)=C(C(=O)C)C2=O |
| InChI: | InChI=1/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/t10-,14+,16-,17+,21-,24+,27-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=165.796 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.509 g/mol | logS: -4.3318 | SlogP: 0.92247 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.207327 | Sterimol/B1: 3.35526 | Sterimol/B2: 4.43637 | Sterimol/B3: 6.76882 | |||
| Sterimol/B4: 7.54504 | Sterimol/L: 17.3697 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.843 | Positive charged surface: 486.944 | Negative charged surface: 231.458 | Volume: 462 | |||
| Hydrophobic surface: 431.601 | Hydrophilic surface: 297.242 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 12 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
