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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)C1CC C[NH+](C1)C |
| InChI: | InChI=1/C28H41NO6/c1-26-10-8-19(30)13-18(26)6-7-20-21-9-11-28(34,27(21,2)14-22(31)24(20)26)23(32)16-35-25(33)17-5-4-12-29(3)15-17/h13,17,20-22,24,31,34H,4-12,14-16H2,1-3H3/p+1/t17-,20-,21-,22-,24-,26-,27-,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=118.123 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.645 g/mol | logS: -3.72784 | SlogP: 1.2572 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0818346 | Sterimol/B1: 4.05227 | Sterimol/B2: 5.01984 | Sterimol/B3: 5.74847 | |||
| Sterimol/B4: 6.71008 | Sterimol/L: 20.0001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.882 | Positive charged surface: 584.401 | Negative charged surface: 179.48 | Volume: 482 | |||
| Hydrophobic surface: 543.631 | Hydrophilic surface: 220.251 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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