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| SMILES: | O=C1C2C(=NC(=C)C(C(OCCOC)=O)C2c2cc3c4c(n(c3cc2)CC)cccc4)CCC1 |
| InChI: | InChI=1/C28H30N2O4/c1-4-30-22-10-6-5-8-19(22)20-16-18(12-13-23(20)30)26-25(28(32)34-15-14-33-3)17(2)29-21-9-7-11-24(31)27(21)26/h5-6,8,10,12-13,16,25-27H,2,4,7,9,11,14-15H2,1,3H3/t25-,26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=136.408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.558 g/mol | logS: -5.29858 | SlogP: 5.3077 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.195537 | Sterimol/B1: 2.49457 | Sterimol/B2: 5.4983 | Sterimol/B3: 7.42294 | |||
| Sterimol/B4: 7.96392 | Sterimol/L: 16.9433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.904 | Positive charged surface: 535.283 | Negative charged surface: 200.674 | Volume: 445 | |||
| Hydrophobic surface: 641.785 | Hydrophilic surface: 103.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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