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| SMILES: | FC12C(C3CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C3(CC1[O-])C)CC(F)C1= CC(=O)C=CC12C |
| InChI: | InChI=1/C27H35F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,34H,9,11-13H2,1-6H3/q-1/t14-,16-,17+,19+,20-,24+,25+,26-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=149.217 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.567 g/mol | logS: -4.60235 | SlogP: 4.7187 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138399 | Sterimol/B1: 2.82913 | Sterimol/B2: 4.16433 | Sterimol/B3: 6.25001 | |||
| Sterimol/B4: 7.05249 | Sterimol/L: 16.832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.032 | Positive charged surface: 420.748 | Negative charged surface: 249.285 | Volume: 457.375 | |||
| Hydrophobic surface: 427.148 | Hydrophilic surface: 242.884 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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