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| SMILES: | P(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)(=O)( [O-])[O-] |
| InChI: | InChI=1/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/p-2/t14-,15-,16-,18+,19-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.6408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.413 g/mol | logS: -3.28752 | SlogP: -0.6596 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.119254 | Sterimol/B1: 2.24958 | Sterimol/B2: 4.68082 | Sterimol/B3: 5.24609 | |||
| Sterimol/B4: 5.4067 | Sterimol/L: 17.7818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 613.012 | Positive charged surface: 328.027 | Negative charged surface: 284.985 | Volume: 384.375 | |||
| Hydrophobic surface: 316.872 | Hydrophilic surface: 296.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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