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| SMILES: | P(OCC(=O)C1(O)C2(CC(O)C3(F)C(C2CC1C)CCC1=CC(=O)C=CC13C)C)(=O )([O-])[O-] |
| InChI: | InChI=1/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/p-2/t12-,15-,16+,17+,19+,20+,21+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.43 g/mol | logS: -3.10975 | SlogP: 0.0984 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.165857 | Sterimol/B1: 2.44625 | Sterimol/B2: 3.28381 | Sterimol/B3: 4.61504 | |||
| Sterimol/B4: 9.70619 | Sterimol/L: 15.0536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.854 | Positive charged surface: 329.999 | Negative charged surface: 268.854 | Volume: 400.75 | |||
| Hydrophobic surface: 334.324 | Hydrophilic surface: 264.53 | |||||
| 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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