 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)CCC(=O)[O-])C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C #C |
| InChI: | InChI=1/C25H32O5/c1-4-25(30-22(29)8-7-21(27)28)14-11-20-18-6-5-16-15-17(26)9-12-23(16,2)19(18)10-13-24(20,25)3/h1,15,18-20H,5-14H2,2-3H3,(H,27,28)/p-1/t18-,19+,20+,23+,24+,25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.7909 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.518 g/mol | logS: -6.01356 | SlogP: 2.96361 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.174538 | Sterimol/B1: 3.2632 | Sterimol/B2: 4.01655 | Sterimol/B3: 5.4385 | |||
| Sterimol/B4: 7.29335 | Sterimol/L: 16.9488 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.556 | Positive charged surface: 401.427 | Negative charged surface: 256.13 | Volume: 407 | |||
| Hydrophobic surface: 469.112 | Hydrophilic surface: 188.444 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
