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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1C2C(CC(O)(C1)C(=O)CO)C(=O)C1C(C2=O) =C(O)c2c(cccc2OC)C1=O |
| 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/h3-5,10,12-13,15,17,19-20,22,29,31,34,36H,6-9,28H2,1-2H3/p+1/t10-,12+,13-,15-,17+,19-,20-,22-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=112.557 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 546.549 g/mol | logS: -2.91995 | SlogP: -1.2612 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0998693 | Sterimol/B1: 1.969 | Sterimol/B2: 4.56338 | Sterimol/B3: 6.71513 | |||
| Sterimol/B4: 9.25107 | Sterimol/L: 17.7713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.341 | Positive charged surface: 544.584 | Negative charged surface: 236.757 | Volume: 480.375 | |||
| Hydrophobic surface: 454.07 | Hydrophilic surface: 327.271 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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