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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2NCCCCCC[NH3+])C([O-])C1O)(=O)([O-]) [O-] |
| InChI: | InChI=1/C16H27N7O7P/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/h8-9,11-12,15,24H,1-7,17H2,(H,19,22)(H2,18,20,21)(H2,26,27,28)/q-1/p-1/t9-,11+,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.6279 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.4 g/mol | logS: -1.83707 | SlogP: -3.4493 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0425096 | Sterimol/B1: 4.34006 | Sterimol/B2: 4.37209 | Sterimol/B3: 5.01502 | |||
| Sterimol/B4: 9.35417 | Sterimol/L: 21.0619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.022 | Positive charged surface: 507.431 | Negative charged surface: 240.591 | Volume: 385.625 | |||
| Hydrophobic surface: 308.105 | Hydrophilic surface: 439.917 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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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