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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C(O)CO |
| InChI: | InChI=1/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15+,16+,17+,22-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=114.983 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.549 g/mol | logS: -3.27132 | SlogP: -0.82823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102343 | Sterimol/B1: 2.33148 | Sterimol/B2: 5.17656 | Sterimol/B3: 6.81065 | |||
| Sterimol/B4: 9.58726 | Sterimol/L: 18.6119 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.511 | Positive charged surface: 558.678 | Negative charged surface: 212.833 | Volume: 480 | |||
| Hydrophobic surface: 448.615 | Hydrophilic surface: 322.896 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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