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| SMILES: | O1C(CO)C(O)C(OC(=O)c2ccccc2)C(NC(=O)C)C1OCc1ccccc1 |
| InChI: | InChI=1/C22H25NO7/c1-14(25)23-18-20(30-21(27)16-10-6-3-7-11-16)19(26)17(12-24)29-22(18)28-13-15-8-4-2-5-9-15/h2-11,17-20,22,24,26H,12-13H2,1H3,(H,23,25)/t17-,18-,19+,20+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.442 g/mol | logS: -3.62421 | SlogP: 1.278 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173411 | Sterimol/B1: 1.97786 | Sterimol/B2: 2.17466 | Sterimol/B3: 7.12842 | |||
| Sterimol/B4: 9.83153 | Sterimol/L: 18.2489 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.085 | Positive charged surface: 429.606 | Negative charged surface: 267.479 | Volume: 388.375 | |||
| Hydrophobic surface: 541.274 | Hydrophilic surface: 155.811 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.