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| SMILES: | P(OCC1OC(Nc2ccccc2C(=O)[O-])C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9+,10+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=58.9313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.208 g/mol | logS: -0.9064 | SlogP: -4.3162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0928862 | Sterimol/B1: 2.88987 | Sterimol/B2: 3.19396 | Sterimol/B3: 4.01762 | |||
| Sterimol/B4: 7.11454 | Sterimol/L: 14.6944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.31 | Positive charged surface: 239.5 | Negative charged surface: 293.81 | Volume: 267.25 | |||
| Hydrophobic surface: 230.48 | Hydrophilic surface: 302.83 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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