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| SMILES: | O(C(=O)C)C1CCC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)C(=O)[O- ])C)C1(C)C)C |
| InChI: | InChI=1/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/p-1/t21-,22+,23+,24-,25+,26+,29-,30-,31+,32+/m1/s1 |
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Potential Energy Epot(MMFF94)=174.431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.74 g/mol | logS: -10.312 | SlogP: 6.3256 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.204601 | Sterimol/B1: 2.58029 | Sterimol/B2: 5.47503 | Sterimol/B3: 6.36115 | |||
| Sterimol/B4: 6.47186 | Sterimol/L: 16.2666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.46 | Positive charged surface: 456.142 | Negative charged surface: 228.318 | Volume: 524.5 | |||
| Hydrophobic surface: 515.896 | Hydrophilic surface: 168.564 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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