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| SMILES: | P(OC1CC(OC1COP(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(=O)[O-])N1C=C (C)C(=O)NC1=O)(=O)([O-])[O-] |
| InChI: | InChI=1/C20H28N4O15P2/c1-9-5-23(19(28)21-17(9)26)15-3-11(13(7-25)36-15)39-41(33,34)35-8-14-12(38-40(30,31)32)4-16(37-14)24-6-10(2)18(27)22-20(24)29/h5-6,11-16,25H,3-4,7-8H2,1-2H3,(H,33,34)(H,21,26,28)(H,22,27,29)(H2,30,31,32)/p-3/t11-,12+,13-,14+,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=-32.4565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 623.381 g/mol | logS: -1.33272 | SlogP: -4.9364 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614882 | Sterimol/B1: 4.47908 | Sterimol/B2: 4.8432 | Sterimol/B3: 5.39534 | |||
| Sterimol/B4: 8.04197 | Sterimol/L: 21.3884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 851.409 | Positive charged surface: 441.172 | Negative charged surface: 410.237 | Volume: 477.25 | |||
| Hydrophobic surface: 380.791 | Hydrophilic surface: 470.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 10 | Acid groups: 5 | 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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