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| SMILES: | O1c2cc(OCCCCCOc3ccc(C(=O)C)c(O)c3CCC)c(cc2CCC1C(=O)[O-])C(=O )C |
| InChI: | InChI=1/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)/p-1/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.296 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.564 g/mol | logS: -6.0311 | SlogP: 3.82144 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0151492 | Sterimol/B1: 2.08941 | Sterimol/B2: 2.50119 | Sterimol/B3: 4.44701 | |||
| Sterimol/B4: 10.5371 | Sterimol/L: 23.2837 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 859.521 | Positive charged surface: 562.733 | Negative charged surface: 296.787 | Volume: 481.125 | |||
| Hydrophobic surface: 639.67 | Hydrophilic surface: 219.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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: 0 | ||||
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