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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( O)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13-,15-,16+,21-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.8756 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.507 g/mol | logS: -3.60278 | SlogP: 0.10457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109626 | Sterimol/B1: 2.08288 | Sterimol/B2: 4.74223 | Sterimol/B3: 6.68425 | |||
| Sterimol/B4: 10.0381 | Sterimol/L: 17.1394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.571 | Positive charged surface: 494.443 | Negative charged surface: 237.128 | Volume: 445.5 | |||
| Hydrophobic surface: 424.689 | Hydrophilic surface: 306.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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