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| SMILES: | P(OC1C(O)C(OC1N1C=CC(=O)NC1=O)CO)(OCC1OC(N2C=CC(=O)NC2=O)C(O )C1O)(=O)[O-] |
| InChI: | InChI=1/C18H23N4O14P/c23-5-7-12(27)14(16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)13(28)15(35-8)21-3-1-9(24)19-17(21)29/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30)/p-1/t7-,8-,11+,12+,13+,14+,15+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=-8.86629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 549.362 g/mol | logS: -0.55958 | SlogP: -5.5578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165235 | Sterimol/B1: 3.46621 | Sterimol/B2: 4.59866 | Sterimol/B3: 5.29779 | |||
| Sterimol/B4: 8.54827 | Sterimol/L: 16.7542 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.528 | Positive charged surface: 387.059 | Negative charged surface: 307.469 | Volume: 419.125 | |||
| Hydrophobic surface: 247.06 | Hydrophilic surface: 447.468 | |||||
| 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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