 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C(=O)[O-])(C)C)C)C1(C O)C)C |
| InChI: | InChI=1/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22-,23-,26-,27-,28+,29-,30+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=176.474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.702 g/mol | logS: -8.35245 | SlogP: 4.8713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106889 | Sterimol/B1: 2.50231 | Sterimol/B2: 3.67519 | Sterimol/B3: 5.75165 | |||
| Sterimol/B4: 6.33959 | Sterimol/L: 18.0548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.376 | Positive charged surface: 474.417 | Negative charged surface: 192.959 | Volume: 488.125 | |||
| Hydrophobic surface: 476.119 | Hydrophilic surface: 191.257 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
