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| SMILES: | P(OC1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)(=O)([O-])[ O-] |
| InChI: | InChI=1/C27H49O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25H,6-17H2,1-5H3,(H2,28,29,30)/p-2/t19-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.643 g/mol | logS: -11.3033 | SlogP: 5.2514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0648415 | Sterimol/B1: 4.3548 | Sterimol/B2: 4.53397 | Sterimol/B3: 4.9675 | |||
| Sterimol/B4: 5.25101 | Sterimol/L: 23.304 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.579 | Positive charged surface: 518.093 | Negative charged surface: 237.486 | Volume: 483.75 | |||
| Hydrophobic surface: 551.234 | Hydrophilic surface: 204.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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