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| SMILES: | O1C(COC(=O)COc2cc(Oc3ccccc3)ccc2)C(O)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C24H24N2O8/c1-15-12-26(24(30)25-23(15)29)21-11-19(27)20(34-21)13-32-22(28)14-31-17-8-5-9-18(10-17)33-16-6-3-2-4-7-16/h2-10,12,19-21,27H,11,13-14H2,1H3,(H,25,29,30)/t19-,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.6906 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.462 g/mol | logS: -4.53105 | SlogP: 2.3324 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0348313 | Sterimol/B1: 2.21091 | Sterimol/B2: 2.30143 | Sterimol/B3: 5.82561 | |||
| Sterimol/B4: 9.63745 | Sterimol/L: 22.5411 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.754 | Positive charged surface: 479.734 | Negative charged surface: 306.02 | Volume: 420.25 | |||
| Hydrophobic surface: 572.493 | Hydrophilic surface: 213.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.