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| SMILES: | Oc1c(cc(cc1C(C)(C)C)CC(NC(OC(C)(C)C)=O)C(=O)[O-])C(C)(C)C |
| InChI: | InChI=1/C22H35NO5/c1-20(2,3)14-10-13(11-15(17(14)24)21(4,5)6)12-16(18(25)26)23-19(27)28-22(7,8)9/h10-11,16,24H,12H2,1-9H3,(H,23,27)(H,25,26)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.5581 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.516 g/mol | logS: -5.95753 | SlogP: 3.17287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.353882 | Sterimol/B1: 3.3636 | Sterimol/B2: 4.06364 | Sterimol/B3: 6.53081 | |||
| Sterimol/B4: 8.78876 | Sterimol/L: 14.5927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.457 | Positive charged surface: 429.332 | Negative charged surface: 220.126 | Volume: 407.875 | |||
| Hydrophobic surface: 399.411 | Hydrophilic surface: 250.046 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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