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| SMILES: | P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(OCC1OC(N2C=C(C)C(=O)NC2=O) CC1O)(=O)[O-] |
| InChI: | InChI=1/C20H27N4O12P/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(35-15)8-33-37(31,32)36-12-4-16(34-13(12)7-25)24-6-10(2)18(28)22-20(24)30/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,31,32)(H,21,27,29)(H,22,28,30)/p-1/t11-,12-,13-,14+,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=-22.5355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 545.418 g/mol | logS: -1.4021 | SlogP: -2.7192 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0793712 | Sterimol/B1: 2.29609 | Sterimol/B2: 2.79669 | Sterimol/B3: 5.53426 | |||
| Sterimol/B4: 10.4138 | Sterimol/L: 16.9804 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 813.535 | Positive charged surface: 500.218 | Negative charged surface: 313.317 | Volume: 444.25 | |||
| Hydrophobic surface: 425.598 | Hydrophilic surface: 387.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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