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| SMILES: | S(C(CC(C)C)C=1C(OC(=CC=1O)c1ccccc1)=O)CC1CCCCC1 |
| InChI: | InChI=1/C23H30O3S/c1-16(2)13-21(27-15-17-9-5-3-6-10-17)22-19(24)14-20(26-23(22)25)18-11-7-4-8-12-18/h4,7-8,11-12,14,16-17,21,24H,3,5-6,9-10,13,15H2,1-2H3/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.3044 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.556 g/mol | logS: -7.72219 | SlogP: 6.1246 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148016 | Sterimol/B1: 2.90628 | Sterimol/B2: 3.43 | Sterimol/B3: 4.89382 | |||
| Sterimol/B4: 10.7703 | Sterimol/L: 16.1247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.861 | Positive charged surface: 464.492 | Negative charged surface: 221.369 | Volume: 389.25 | |||
| Hydrophobic surface: 569.241 | Hydrophilic surface: 116.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.