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| SMILES: | S(=O)(=O)([O-])C(CC(=O)CCc1cc(OC)c(O)cc1)CCCCC |
| InChI: | InChI=1/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.5109 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.447 g/mol | logS: -3.37024 | SlogP: 2.78667 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0282644 | Sterimol/B1: 2.56671 | Sterimol/B2: 3.72485 | Sterimol/B3: 4.6666 | |||
| Sterimol/B4: 5.20751 | Sterimol/L: 20.3952 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.658 | Positive charged surface: 421.077 | Negative charged surface: 220.581 | Volume: 334.875 | |||
| Hydrophobic surface: 459.626 | Hydrophilic surface: 182.032 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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