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| SMILES: | OC1CCC2C(CCC3(C2CCC3C(CCCC(C)C)C)C)C1(CCC(=O)NC)C |
| InChI: | InChI=1/C27H49NO2/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24(29)27(5,17-15-25(30)28-6)23(20)14-16-26(21,22)4/h18-24,29H,7-17H2,1-6H3,(H,28,30)/t19-,20+,21-,22+,23+,24-,26-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=141.314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.694 g/mol | logS: -9.23117 | SlogP: 6.1947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0667358 | Sterimol/B1: 2.89819 | Sterimol/B2: 5.00527 | Sterimol/B3: 5.66689 | |||
| Sterimol/B4: 6.48895 | Sterimol/L: 21.2172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.398 | Positive charged surface: 579.176 | Negative charged surface: 156.222 | Volume: 461.375 | |||
| Hydrophobic surface: 563.003 | Hydrophilic surface: 172.395 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.