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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2NCCCCCC[NH3+])C(O)C1O)(=O)([O-])[O- ] |
| InChI: | InChI=1/C16H28N7O7P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-12(25)11(24)9(30-15)7-29-31(26,27)28/h8-9,11-12,15,24-25H,1-7,17H2,(H,19,22)(H2,18,20,21)(H2,26,27,28)/p-1/t9-,11+,12+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.3176 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.408 g/mol | logS: -1.76555 | SlogP: -3.8875 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0488871 | Sterimol/B1: 4.11951 | Sterimol/B2: 4.25556 | Sterimol/B3: 5.46184 | |||
| Sterimol/B4: 9.42315 | Sterimol/L: 21.1033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.587 | Positive charged surface: 533.766 | Negative charged surface: 218.821 | Volume: 388 | |||
| Hydrophobic surface: 302.004 | Hydrophilic surface: 450.583 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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