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| SMILES: | O1C23C(C(C1C=C2)C(=O)[O-])C(=O)N(Cc1cc2OCOc2cc1)C3C(C)=C |
| InChI: | InChI=1/C20H19NO6/c1-10(2)17-20-6-5-13(27-20)15(19(23)24)16(20)18(22)21(17)8-11-3-4-12-14(7-11)26-9-25-12/h3-7,13,15-17H,1,8-9H2,2H3,(H,23,24)/p-1/t13-,15-,16+,17-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.964 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.365 g/mol | logS: -2.75753 | SlogP: 0.6583 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155899 | Sterimol/B1: 2.79954 | Sterimol/B2: 3.77247 | Sterimol/B3: 4.71027 | |||
| Sterimol/B4: 8.88832 | Sterimol/L: 14.6882 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.466 | Positive charged surface: 326.238 | Negative charged surface: 234.229 | Volume: 329.625 | |||
| Hydrophobic surface: 337.36 | Hydrophilic surface: 223.106 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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