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| SMILES: | S(CC1C2C(OC1=O)C1OC(C2)C(O)(CC\C=C(/CCCC1C)\C)C)c1ccccc1 |
| InChI: | InChI=1/C26H36O4S/c1-17-9-7-11-18(2)23-24-20(15-22(29-23)26(3,28)14-8-10-17)21(25(27)30-24)16-31-19-12-5-4-6-13-19/h4-6,10,12-13,18,20-24,28H,7-9,11,14-16H2,1-3H3/b17-10+/t18-,20+,21+,22-,23-,24-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=189.356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.636 g/mol | logS: -5.79867 | SlogP: 5.3915 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0798888 | Sterimol/B1: 2.65759 | Sterimol/B2: 3.48716 | Sterimol/B3: 5.65311 | |||
| Sterimol/B4: 8.96184 | Sterimol/L: 19.4716 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.163 | Positive charged surface: 440.754 | Negative charged surface: 244.409 | Volume: 438.5 | |||
| Hydrophobic surface: 545.411 | Hydrophilic surface: 139.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.