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| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(N2C=CC(=NC2=O)N)C(O )C1O)(=O)[O-] |
| InChI: | InChI=1/C18H25N6O12P/c19-9-1-3-23(17(29)21-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-25)34-16(13(14)28)24-4-2-10(20)22-18(24)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H2,19,21,29)(H2,20,22,30)/p-1/t7-,8-,11+,12-,13+,14+,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=13.7139 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 547.394 g/mol | logS: -0.9611 | SlogP: -5.0758 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0566802 | Sterimol/B1: 4.02239 | Sterimol/B2: 4.32385 | Sterimol/B3: 4.75391 | |||
| Sterimol/B4: 8.52485 | Sterimol/L: 19.3394 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.56 | Positive charged surface: 456.936 | Negative charged surface: 303.624 | Volume: 426.25 | |||
| Hydrophobic surface: 276.078 | Hydrophilic surface: 484.482 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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