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| SMILES: | OC1CC2CCC3C4CCC(C(CCC(=O)NCC(=O)[O-])C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-1/t16-,17-,18-,19+,20+,21-,22+,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.099 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.625 g/mol | logS: -8.66843 | SlogP: 3.2886 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0687156 | Sterimol/B1: 2.73308 | Sterimol/B2: 2.93782 | Sterimol/B3: 4.87255 | |||
| Sterimol/B4: 8.59375 | Sterimol/L: 20.6466 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.515 | Positive charged surface: 508.272 | Negative charged surface: 195.243 | Volume: 450 | |||
| Hydrophobic surface: 473.651 | Hydrophilic surface: 229.864 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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