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| SMILES: | OC1CC2=CCC3C4CC([O-])C([n+]5ccccc5)(C(NO)=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/h4-7,13-14,19-23,27,29,31H,1,8-12,15-16H2,2-3H3/t19-,20-,21-,22+,23-,24-,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.151 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.585 g/mol | logS: -3.94883 | SlogP: 4.2061 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.139169 | Sterimol/B1: 3.34734 | Sterimol/B2: 3.75512 | Sterimol/B3: 5.68372 | |||
| Sterimol/B4: 7.35101 | Sterimol/L: 16.3912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.425 | Positive charged surface: 431.993 | Negative charged surface: 207.432 | Volume: 429.125 | |||
| Hydrophobic surface: 453.168 | Hydrophilic surface: 186.257 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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