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| SMILES: | P(OC1C(O)C(OC1N1C=CC(=NC1=O)N)CO)(OCC1OC(N2C=CC(=O)NC2=O)CC1 O)(=O)[O-] |
| InChI: | InChI=1/C18H24N5O12P/c19-11-1-3-23(17(28)20-11)16-15(14(27)9(6-24)34-16)35-36(30,31)32-7-10-8(25)5-13(33-10)22-4-2-12(26)21-18(22)29/h1-4,8-10,13-16,24-25,27H,5-7H2,(H,30,31)(H2,19,20,28)(H,21,26,29)/p-1/t8-,9+,10-,13-,14-,15+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=-14.9127 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 532.379 g/mol | logS: -1.16465 | SlogP: -4.2876 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10493 | Sterimol/B1: 3.55518 | Sterimol/B2: 4.23051 | Sterimol/B3: 5.5535 | |||
| Sterimol/B4: 8.3735 | Sterimol/L: 16.8101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.076 | Positive charged surface: 445.263 | Negative charged surface: 297.813 | Volume: 414.75 | |||
| Hydrophobic surface: 317.061 | Hydrophilic surface: 426.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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