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| SMILES: | S(C(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC |
| InChI: | InChI=1/C26H42O2S/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h7,17,19-23,27H,5-6,8-16H2,1-4H3/t17-,19+,20-,21-,22+,23-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=160.156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.686 g/mol | logS: -8.91028 | SlogP: 6.6223 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.048815 | Sterimol/B1: 3.18139 | Sterimol/B2: 4.14525 | Sterimol/B3: 4.28323 | |||
| Sterimol/B4: 4.37878 | Sterimol/L: 21.9229 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.37 | Positive charged surface: 498.006 | Negative charged surface: 190.365 | Volume: 436.125 | |||
| Hydrophobic surface: 505.105 | Hydrophilic surface: 183.265 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.