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| SMILES: | O(C(=O)C)C1C(O)C(O)C(NC(OCc2ccccc2)=O)CC1NC(OCc1ccccc1)=O |
| InChI: | InChI=1/C24H28N2O8/c1-15(27)34-22-19(26-24(31)33-14-17-10-6-3-7-11-17)12-18(20(28)21(22)29)25-23(30)32-13-16-8-4-2-5-9-16/h2-11,18-22,28-29H,12-14H2,1H3,(H,25,30)(H,26,31)/t18-,19+,20-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.9799 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.494 g/mol | logS: -3.98618 | SlogP: 2.1664 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0366529 | Sterimol/B1: 2.34626 | Sterimol/B2: 3.31907 | Sterimol/B3: 3.56798 | |||
| Sterimol/B4: 11.6196 | Sterimol/L: 21.9183 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 818.729 | Positive charged surface: 511.748 | Negative charged surface: 306.98 | Volume: 436.75 | |||
| Hydrophobic surface: 600.542 | Hydrophilic surface: 218.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.