 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1/C(/CC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C)=C\C (=O)[O-] |
| InChI: | InChI=1/C25H34O6/c1-14(26)30-18-7-9-24(3)17(13-18)5-6-19-20(24)8-10-25(4)21(19)11-16(12-22(28)29)23(25)31-15(2)27/h5,12,18-21,23H,6-11,13H2,1-4H3,(H,28,29)/p-1/b16-12+/t18-,19+,20+,21+,23-,24-,25+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=81.0757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.533 g/mol | logS: -5.10295 | SlogP: 3.0988 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0901919 | Sterimol/B1: 4.07894 | Sterimol/B2: 4.76795 | Sterimol/B3: 5.00024 | |||
| Sterimol/B4: 5.71785 | Sterimol/L: 19.0489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.959 | Positive charged surface: 448.211 | Negative charged surface: 244.747 | Volume: 421.75 | |||
| Hydrophobic surface: 478.206 | Hydrophilic surface: 214.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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 | ||||
|
