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| SMILES: | OC1CC2CCC3C4CCC(C(CCC(=O)NCCO)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H45NO3/c1-17(4-9-24(30)27-14-15-28)21-7-8-22-20-6-5-18-16-19(29)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28-29H,4-16H2,1-3H3,(H,27,30)/t17-,18+,19+,20-,21-,22+,23-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=173.063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.65 g/mol | logS: -8.2096 | SlogP: 4.531 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050322 | Sterimol/B1: 2.0382 | Sterimol/B2: 3.14905 | Sterimol/B3: 4.43949 | |||
| Sterimol/B4: 6.51976 | Sterimol/L: 22.3625 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.025 | Positive charged surface: 545.51 | Negative charged surface: 153.516 | Volume: 438.25 | |||
| Hydrophobic surface: 506.434 | Hydrophilic surface: 192.591 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.