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| SMILES: | OC12C(Cc3c(C1=O)c(O)c1c(cccc1O)c3C)C(N(C)C)C(O)\C(=C(\O)/N)\ C2=O |
| InChI: | InChI=1/C22H24N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,18,25-27,30-31H,7,23H2,1-3H3/b21-15+/t11-,16-,18-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=175.005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.441 g/mol | logS: -3.4877 | SlogP: 0.24759 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.166395 | Sterimol/B1: 3.30717 | Sterimol/B2: 3.40801 | Sterimol/B3: 5.35367 | |||
| Sterimol/B4: 7.28074 | Sterimol/L: 15.7917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.812 | Positive charged surface: 417.567 | Negative charged surface: 172.974 | Volume: 372.25 | |||
| Hydrophobic surface: 342.303 | Hydrophilic surface: 257.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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