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| SMILES: | S(CC(=O)C1(O)CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CC(=O)[O-] |
| InChI: | InChI=1/C23H32O5S/c1-21-8-5-15(24)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,28)19(25)12-29-13-20(26)27/h11,16-18,28H,3-10,12-13H2,1-2H3,(H,26,27)/p-1/t16-,17+,18-,21+,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=112.16 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.562 g/mol | logS: -6.04359 | SlogP: 2.3016 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.129253 | Sterimol/B1: 2.57747 | Sterimol/B2: 4.25361 | Sterimol/B3: 4.34125 | |||
| Sterimol/B4: 7.02603 | Sterimol/L: 19.6067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.989 | Positive charged surface: 386.091 | Negative charged surface: 251.898 | Volume: 399.5 | |||
| Hydrophobic surface: 393.079 | Hydrophilic surface: 244.91 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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