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| SMILES: | O1C2C(OC(OC2)c2ccccc2)C(OC(C(=O)[O-])C)C(NC(=O)C)C1OCCc1cccc c1 |
| InChI: | InChI=1/C26H31NO8/c1-16(24(29)30)33-23-21(27-17(2)28)26(31-14-13-18-9-5-3-6-10-18)34-20-15-32-25(35-22(20)23)19-11-7-4-8-12-19/h3-12,16,20-23,25-26H,13-15H2,1-2H3,(H,27,28)(H,29,30)/p-1/t16-,20+,21+,22+,23+,25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=119.814 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.525 g/mol | logS: -4.72358 | SlogP: 1.20857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10583 | Sterimol/B1: 2.61391 | Sterimol/B2: 3.34219 | Sterimol/B3: 6.80266 | |||
| Sterimol/B4: 9.9064 | Sterimol/L: 18.7732 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.307 | Positive charged surface: 457.806 | Negative charged surface: 310.501 | Volume: 455.125 | |||
| Hydrophobic surface: 623.908 | Hydrophilic surface: 144.399 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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