 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1/C(/CC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)=C/C(=O)[O-] |
| InChI: | InChI=1/C21H30O4/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(15)9-12(19(21)25)10-18(23)24/h3,10,14-17,19,22,25H,4-9,11H2,1-2H3,(H,23,24)/p-1/b12-10-/t14-,15+,16-,17+,19-,20+,21+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=77.8811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.459 g/mol | logS: -3.86681 | SlogP: 1.9572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137409 | Sterimol/B1: 2.5065 | Sterimol/B2: 3.07887 | Sterimol/B3: 4.94314 | |||
| Sterimol/B4: 5.95985 | Sterimol/L: 16.713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.77 | Positive charged surface: 369.058 | Negative charged surface: 181.712 | Volume: 343.125 | |||
| Hydrophobic surface: 342.97 | Hydrophilic surface: 207.8 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
