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| SMILES: | O(C=O)C1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H40O4/c1-16(4-9-23(27)28)20-7-8-21-19-6-5-17-14-18(29-15-26)10-12-24(17,2)22(19)11-13-25(20,21)3/h15-22H,4-14H2,1-3H3,(H,27,28)/p-1/t16-,17-,18-,19-,20-,21-,22-,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.1178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.583 g/mol | logS: -9.00285 | SlogP: 4.3531 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.188382 | Sterimol/B1: 2.62465 | Sterimol/B2: 5.0564 | Sterimol/B3: 6.13852 | |||
| Sterimol/B4: 6.47913 | Sterimol/L: 16.4296 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.923 | Positive charged surface: 452.979 | Negative charged surface: 196.944 | Volume: 420.625 | |||
| Hydrophobic surface: 441.378 | Hydrophilic surface: 208.545 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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