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| SMILES: | O=C1CC2CCC3C4CCC(C(=O)COC(=O)CCC(=O)[O-])C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/p-1/t15-,17+,18+,19+,20-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.9427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.549 g/mol | logS: -6.51908 | SlogP: 2.8568 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0758443 | Sterimol/B1: 1.969 | Sterimol/B2: 4.57127 | Sterimol/B3: 6.16537 | |||
| Sterimol/B4: 6.20479 | Sterimol/L: 20.0247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.238 | Positive charged surface: 447.094 | Negative charged surface: 238.143 | Volume: 423.75 | |||
| Hydrophobic surface: 448.092 | Hydrophilic surface: 237.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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