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| SMILES: | O(C(=O)CCC(C)C)C1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C27H42O3/c1-17(2)6-11-25(29)30-20-12-14-26(4)19(16-20)7-8-21-23-10-9-22(18(3)28)27(23,5)15-13-24(21)26/h7,17,20-24H,6,8-16H2,1-5H3/t20-,21+,22-,23-,24-,26+,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=127.376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.63 g/mol | logS: -7.53376 | SlogP: 6.5024 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0978689 | Sterimol/B1: 2.47004 | Sterimol/B2: 4.14248 | Sterimol/B3: 4.22308 | |||
| Sterimol/B4: 8.89193 | Sterimol/L: 19.213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.1 | Positive charged surface: 512.872 | Negative charged surface: 184.228 | Volume: 438.25 | |||
| Hydrophobic surface: 575.117 | Hydrophilic surface: 121.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.