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| SMILES: | O=C1CCC2C(CCC3(C2CCC3C(=O)N(CC)CC)C)C1(CCC(=O)[O-])C |
| InChI: | InChI=1/C23H37NO4/c1-5-24(6-2)21(28)18-9-8-16-15-7-10-19(25)23(4,14-12-20(26)27)17(15)11-13-22(16,18)3/h15-18H,5-14H2,1-4H3,(H,26,27)/p-1/t15-,16+,17-,18-,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.2278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.544 g/mol | logS: -4.42268 | SlogP: 2.8128 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165088 | Sterimol/B1: 2.69673 | Sterimol/B2: 3.76487 | Sterimol/B3: 5.93422 | |||
| Sterimol/B4: 7.83247 | Sterimol/L: 14.8105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.898 | Positive charged surface: 420.071 | Negative charged surface: 206.828 | Volume: 400.25 | |||
| Hydrophobic surface: 422.639 | Hydrophilic surface: 204.259 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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