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| SMILES: | O=C1NCCC2(C(C1)CCC1C3CCC(C(CCCC(C)C)C)C3(CCC12)C)C |
| InChI: | InChI=1/C27H47NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h18-24H,6-17H2,1-5H3,(H,28,29)/t19-,20-,21+,22-,23-,24+,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=247.248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.679 g/mol | logS: -10.9127 | SlogP: 6.8338 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1125 | Sterimol/B1: 3.17162 | Sterimol/B2: 3.41554 | Sterimol/B3: 5.44004 | |||
| Sterimol/B4: 8.38726 | Sterimol/L: 17.0126 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.087 | Positive charged surface: 493.056 | Negative charged surface: 172.031 | Volume: 437.375 | |||
| Hydrophobic surface: 508.055 | Hydrophilic surface: 157.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.