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| SMILES: | O(C)c1ccc(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C21H29N3O6/c1-11(2)8-16(19(22)27)24-21(29)13-9-15(18(26)17(25)10-13)23-20(28)12-4-6-14(30-3)7-5-12/h4-7,9,11,15-18,25-26H,8,10H2,1-3H3,(H2,22,27)(H,23,28)(H,24,29)/t15-,16-,17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.0453 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.478 g/mol | logS: -3.73303 | SlogP: -0.1383 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.130149 | Sterimol/B1: 2.26936 | Sterimol/B2: 4.2094 | Sterimol/B3: 5.42626 | |||
| Sterimol/B4: 8.62757 | Sterimol/L: 17.9907 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.346 | Positive charged surface: 484.689 | Negative charged surface: 238.657 | Volume: 398.75 | |||
| Hydrophobic surface: 425.336 | Hydrophilic surface: 298.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.