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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)C([O-])C1O)(OP(OC[N+](C)(C)C)(O)=O) (O)=O |
| InChI: | InChI=1/C13H24N4O11P2/c1-17(2,3)7-26-30(23,24)28-29(21,22)25-6-8-10(18)11(19)12(27-8)16-5-4-9(14)15-13(16)20/h4-5,8,10-12,18H,6-7H2,1-3H3,(H,21,22)(H,23,24)(H2,14,15,20)/t8-,10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=-118.131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.3 g/mol | logS: 0.46272 | SlogP: -3.0483 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0717522 | Sterimol/B1: 2.46495 | Sterimol/B2: 5.64726 | Sterimol/B3: 6.29632 | |||
| Sterimol/B4: 6.58964 | Sterimol/L: 16.963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.5 | Positive charged surface: 464.953 | Negative charged surface: 244.547 | Volume: 371.75 | |||
| Hydrophobic surface: 299.588 | Hydrophilic surface: 409.912 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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