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| SMILES: | FC12C(C3CC(C)C(OC(=O)C(C)C)(C(=O)COC(=O)C)C3(CC1[O-])C)CCC1= CC(=O)C=CC12C |
| InChI: | InChI=1/C28H36FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22H,7-8,11,13-14H2,1-6H3/q-1/t16-,20+,21-,22-,25+,26+,27-,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=145.662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 503.587 g/mol | logS: -4.89033 | SlogP: 4.5315 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.204545 | Sterimol/B1: 2.94333 | Sterimol/B2: 5.19701 | Sterimol/B3: 5.51976 | |||
| Sterimol/B4: 7.22173 | Sterimol/L: 15.6217 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.198 | Positive charged surface: 431.638 | Negative charged surface: 249.56 | Volume: 475.5 | |||
| Hydrophobic surface: 476.052 | Hydrophilic surface: 205.146 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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