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| SMILES: | O1CC(O)C(O)C(O)C1NC=1C(=O)N(C)C(OC)=NC=1NC1OCC(O)C(O)C1O |
| InChI: | InChI=1/C16H26N4O10/c1-20-15(27)7(17-13-10(25)8(23)5(21)3-29-13)12(19-16(20)28-2)18-14-11(26)9(24)6(22)4-30-14/h5-6,8-11,13-14,17-18,21-26H,3-4H2,1-2H3/t5-,6-,8-,9-,10-,11-,13+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=132.532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.402 g/mol | logS: 0.2792 | SlogP: -5.3129 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10686 | Sterimol/B1: 1.98862 | Sterimol/B2: 3.92226 | Sterimol/B3: 4.37059 | |||
| Sterimol/B4: 9.95742 | Sterimol/L: 16.13 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.866 | Positive charged surface: 542.839 | Negative charged surface: 121.027 | Volume: 366.625 | |||
| Hydrophobic surface: 345.551 | Hydrophilic surface: 318.315 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.