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| SMILES: | O1CCC(CC1(C)C)C(NC(=O)\C=C\c1cc(OC)c(O)cc1)CC(=O)[O-] |
| InChI: | InChI=1/C20H27NO6/c1-20(2)12-14(8-9-27-20)15(11-19(24)25)21-18(23)7-5-13-4-6-16(22)17(10-13)26-3/h4-7,10,14-15,22H,8-9,11-12H2,1-3H3,(H,21,23)(H,24,25)/p-1/b7-5+/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=39.4725 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.429 g/mol | logS: -3.28924 | SlogP: 1.244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0966728 | Sterimol/B1: 2.25803 | Sterimol/B2: 3.12454 | Sterimol/B3: 5.62278 | |||
| Sterimol/B4: 9.13081 | Sterimol/L: 17.9664 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.889 | Positive charged surface: 430.432 | Negative charged surface: 224.457 | Volume: 362.375 | |||
| Hydrophobic surface: 458.97 | Hydrophilic surface: 195.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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