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| SMILES: | OC1CC2=CCC3C4CC([O-])C([n+]5ccccc5)(/C(=N\O)/C)C4(CCC3C2(CC1 )C)C |
| InChI: | InChI=1/C26H36N2O3/c1-17(27-31)26(28-13-5-4-6-14-28)23(30)16-22-20-8-7-18-15-19(29)9-11-24(18,2)21(20)10-12-25(22,26)3/h4-7,13-14,19-23,29,31H,8-12,15-16H2,1-3H3/b27-17+/t19-,20-,21-,22+,23+,24-,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=153.2 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.585 g/mol | logS: -4.04623 | SlogP: 4.5637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.222264 | Sterimol/B1: 3.5653 | Sterimol/B2: 4.46962 | Sterimol/B3: 4.55399 | |||
| Sterimol/B4: 7.34726 | Sterimol/L: 16.3164 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.597 | Positive charged surface: 435.666 | Negative charged surface: 189.931 | Volume: 430.25 | |||
| Hydrophobic surface: 467.304 | Hydrophilic surface: 158.293 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 1 | 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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