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| SMILES: | P(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)(= O)([O-])[O-] |
| InChI: | InChI=1/C22H31O8P/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20/h4,6,9,12,14-15,17,19,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29)/p-2/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.5042 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.44 g/mol | logS: -3.80274 | SlogP: -0.4136 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.110211 | Sterimol/B1: 2.73639 | Sterimol/B2: 3.77326 | Sterimol/B3: 3.88566 | |||
| Sterimol/B4: 7.6175 | Sterimol/L: 17.7584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.232 | Positive charged surface: 347.51 | Negative charged surface: 291.721 | Volume: 400.5 | |||
| Hydrophobic surface: 323.145 | Hydrophilic surface: 316.087 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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