 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(CC)(C)C)C1C2C(=CC(C1)C)C=CC(C)C2CCC(O)CC(O)CC(=O)[O -] |
| InChI: | InChI=1/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/p-1/t15-,16+,18-,19-,20+,21-,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.8242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.581 g/mol | logS: -3.92626 | SlogP: 2.771 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116523 | Sterimol/B1: 2.43193 | Sterimol/B2: 4.51324 | Sterimol/B3: 5.00415 | |||
| Sterimol/B4: 10.6715 | Sterimol/L: 18.9618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.655 | Positive charged surface: 492.46 | Negative charged surface: 241.195 | Volume: 444.25 | |||
| Hydrophobic surface: 480.169 | Hydrophilic surface: 253.486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
