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| SMILES: | P(OC1C=C(CC(OC(C(=O)[O-])=C)C1O)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=45.5278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.146 g/mol | logS: -0.75747 | SlogP: -5.7802 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.15915 | Sterimol/B1: 2.59015 | Sterimol/B2: 4.37821 | Sterimol/B3: 5.006 | |||
| Sterimol/B4: 6.43716 | Sterimol/L: 13.1298 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.836 | Positive charged surface: 155.624 | Negative charged surface: 320.212 | Volume: 232.75 | |||
| Hydrophobic surface: 101.839 | Hydrophilic surface: 373.997 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 7 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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