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| SMILES: | O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH+]2CCC(CC2)Cc2ccccc2)C1=O |
| InChI: | InChI=1/C27H37NO2/c1-19-7-6-12-27(2)17-25-22(16-24(19)27)23(26(29)30-25)18-28-13-10-21(11-14-28)15-20-8-4-3-5-9-20/h3-5,8-9,16,19,21-23,25H,6-7,10-15,17-18H2,1-2H3/p+1/t19-,22-,23+,25-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.7108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.606 g/mol | logS: -5.84835 | SlogP: 3.83817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0927877 | Sterimol/B1: 2.42001 | Sterimol/B2: 3.0904 | Sterimol/B3: 5.76946 | |||
| Sterimol/B4: 8.053 | Sterimol/L: 18.8701 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.783 | Positive charged surface: 505.477 | Negative charged surface: 185.306 | Volume: 437.375 | |||
| Hydrophobic surface: 591.157 | Hydrophilic surface: 99.626 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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