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| SMILES: | O(C(=O)C)C1C2(C(CC1[N+]1(CCCCC1)C)C1C(CC2)C2(CC([NH+]3CCCCC3 )C(OC(=O)C)CC2CC1)C)C |
| InChI: | InChI=1/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/p+1/t25-,26-,27+,28-,29+,30+,31+,32+,33-,34-/m1/s1 |
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Potential Energy Epot(MMFF94)=152.853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.848 g/mol | logS: -6.32088 | SlogP: 4.5488 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113083 | Sterimol/B1: 2.9278 | Sterimol/B2: 3.21822 | Sterimol/B3: 6.44192 | |||
| Sterimol/B4: 8.61174 | Sterimol/L: 20.0356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 852.441 | Positive charged surface: 664.866 | Negative charged surface: 187.575 | Volume: 593.875 | |||
| Hydrophobic surface: 730.132 | Hydrophilic surface: 122.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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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