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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1c2c(CCC1)c(O)c1c(C(=O)c3c(cccc3)C1= O)c2O |
| InChI: | InChI=1/C24H25NO7/c1-10-20(26)14(25)9-16(31-10)32-15-8-4-7-13-17(15)24(30)19-18(23(13)29)21(27)11-5-2-3-6-12(11)22(19)28/h2-3,5-6,10,14-16,20,26,29-30H,4,7-9,25H2,1H3/p+1/t10-,14-,15-,16+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=81.9828 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.472 g/mol | logS: -4.03033 | SlogP: 1.46897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0821779 | Sterimol/B1: 2.07408 | Sterimol/B2: 5.0551 | Sterimol/B3: 6.91787 | |||
| Sterimol/B4: 7.26782 | Sterimol/L: 17.4344 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.678 | Positive charged surface: 470.267 | Negative charged surface: 200.411 | Volume: 396.5 | |||
| Hydrophobic surface: 454.445 | Hydrophilic surface: 216.233 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| 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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