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| SMILES: | O1C23C(C(C1C=C2)C(=O)[O-])C(=O)N(C3CC(C)=C)c1ccc(cc1)C(C)C |
| InChI: | InChI=1/C22H25NO4/c1-12(2)11-17-22-10-9-16(27-22)18(21(25)26)19(22)20(24)23(17)15-7-5-14(6-8-15)13(3)4/h5-10,13,16-19H,1,11H2,2-4H3,(H,25,26)/p-1/t16-,17+,18+,19-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.437 g/mol | logS: -4.87157 | SlogP: 2.1811 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111745 | Sterimol/B1: 3.32865 | Sterimol/B2: 4.56316 | Sterimol/B3: 5.24817 | |||
| Sterimol/B4: 5.92003 | Sterimol/L: 16.1128 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.896 | Positive charged surface: 365.109 | Negative charged surface: 241.787 | Volume: 360.125 | |||
| Hydrophobic surface: 404.51 | Hydrophilic surface: 202.386 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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