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| SMILES: | O1c2cc(ccc2OC1)C(N1C(CCC1=O)C(=O)[O-])c1cc(OC)c(OC)c(OC)c1 |
| InChI: | InChI=1/C22H23NO8/c1-27-17-9-13(10-18(28-2)21(17)29-3)20(23-14(22(25)26)5-7-19(23)24)12-4-6-15-16(8-12)31-11-30-15/h4,6,8-10,14,20H,5,7,11H2,1-3H3,(H,25,26)/p-1/t14-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=110.89 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.417 g/mol | logS: -3.78798 | SlogP: 1.3669 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.195868 | Sterimol/B1: 2.10583 | Sterimol/B2: 5.73102 | Sterimol/B3: 5.83316 | |||
| Sterimol/B4: 6.91246 | Sterimol/L: 15.3976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.498 | Positive charged surface: 447.613 | Negative charged surface: 185.885 | Volume: 386.25 | |||
| Hydrophobic surface: 474.156 | Hydrophilic surface: 159.342 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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