 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2CCC3C4CCC(C(CCC(=O)NCCO)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H45NO3/c1-17(4-9-24(30)27-14-15-28)21-7-8-22-20-6-5-18-16-19(29)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28-29H,4-16H2,1-3H3,(H,27,30)/t17-,18-,19-,20-,21-,22+,23-,25+,26-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=160.405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.65 g/mol | logS: -8.2096 | SlogP: 4.531 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0539517 | Sterimol/B1: 2.37402 | Sterimol/B2: 3.08432 | Sterimol/B3: 4.40021 | |||
| Sterimol/B4: 6.44624 | Sterimol/L: 21.7028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.131 | Positive charged surface: 548.517 | Negative charged surface: 145.615 | Volume: 438.375 | |||
| Hydrophobic surface: 513.245 | Hydrophilic surface: 180.886 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.