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| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(C(CCC5[NH2+]C5(C)C)C)C4(CCC3C2(CC1)C )C |
| InChI: | InChI=1/C29H49NO2/c1-18(7-12-26-27(3,4)30-26)23-10-11-24-22-9-8-20-17-21(32-19(2)31)13-15-28(20,5)25(22)14-16-29(23,24)6/h18,20-26,30H,7-17H2,1-6H3/p+1/t18-,20-,21-,22+,23-,24-,25+,26+,28-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=136.957 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.724 g/mol | logS: -9.7233 | SlogP: 5.7175 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.069208 | Sterimol/B1: 2.15637 | Sterimol/B2: 5.36624 | Sterimol/B3: 5.55703 | |||
| Sterimol/B4: 6.30707 | Sterimol/L: 21.987 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.948 | Positive charged surface: 595.54 | Negative charged surface: 172.407 | Volume: 491.625 | |||
| Hydrophobic surface: 642.934 | Hydrophilic surface: 125.014 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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