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| SMILES: | P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3)C2OC(=O)CCC)CO1)(=O)[O-] |
| InChI: | InChI=1/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/p-1/t10-,14-,15-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=15.3676 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.383 g/mol | logS: -4.05896 | SlogP: 0.0833 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0412539 | Sterimol/B1: 2.8406 | Sterimol/B2: 4.43533 | Sterimol/B3: 6.45406 | |||
| Sterimol/B4: 7.32562 | Sterimol/L: 19.484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.011 | Positive charged surface: 491.217 | Negative charged surface: 240.794 | Volume: 390.875 | |||
| Hydrophobic surface: 412.272 | Hydrophilic surface: 319.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| 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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