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| SMILES: | S(OC1C=C2C3CCC(C(CCCC(C)C)C)C3(CCC2(O)C2(CCC(O)CC12O)C)C)(=O )(=O)[O-] |
| InChI: | InChI=1/C27H46O7S/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(34-35(31,32)33)27(30)16-19(28)11-12-25(27,5)26(22,29)14-13-24(20,21)4/h15,17-21,23,28-30H,6-14,16H2,1-5H3,(H,31,32,33)/p-1/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.4267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 513.716 g/mol | logS: -8.05617 | SlogP: 4.0738 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0495586 | Sterimol/B1: 2.11567 | Sterimol/B2: 4.82505 | Sterimol/B3: 5.25236 | |||
| Sterimol/B4: 6.49393 | Sterimol/L: 21.9321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.629 | Positive charged surface: 504.86 | Negative charged surface: 255.77 | Volume: 496.25 | |||
| Hydrophobic surface: 480.571 | Hydrophilic surface: 280.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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