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| SMILES: | O(C)c1cc2c(cc1OC)CCN(C(=O)NC(C(CC)C)C(=O)[O-])C2c1ccccc1 |
| InChI: | InChI=1/C24H30N2O5/c1-5-15(2)21(23(27)28)25-24(29)26-12-11-17-13-19(30-3)20(31-4)14-18(17)22(26)16-9-7-6-8-10-16/h6-10,13-15,21-22H,5,11-12H2,1-4H3,(H,25,29)(H,27,28)/p-1/t15-,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.0833 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.505 g/mol | logS: -4.82103 | SlogP: 2.62097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142964 | Sterimol/B1: 4.30415 | Sterimol/B2: 5.02914 | Sterimol/B3: 5.10256 | |||
| Sterimol/B4: 7.10512 | Sterimol/L: 17.0896 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.843 | Positive charged surface: 479.516 | Negative charged surface: 220.327 | Volume: 419.25 | |||
| Hydrophobic surface: 550.061 | Hydrophilic surface: 149.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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