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| SMILES: | OC12C(CC3C(=C1O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)/C(=C(\O )/N)/C2=O |
| InChI: | InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,28,30-32H,7,23H2,1-3H3/b20-14-/t9-,10+,15-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=196.472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.44 g/mol | logS: -2.39152 | SlogP: 0.0971 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.19661 | Sterimol/B1: 3.27211 | Sterimol/B2: 4.12131 | Sterimol/B3: 4.7232 | |||
| Sterimol/B4: 7.89301 | Sterimol/L: 14.8128 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.034 | Positive charged surface: 418.748 | Negative charged surface: 186.287 | Volume: 376.875 | |||
| Hydrophobic surface: 302.108 | Hydrophilic surface: 302.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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