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| SMILES: | O(C(=O)C)c1ccc(cc1)C1NC(C2C1C(=O)N(CCCC)C2=O)(C(=O)[O-])CO |
| InChI: | InChI=1/C20H24N2O7/c1-3-4-9-22-17(25)14-15(18(22)26)20(10-23,19(27)28)21-16(14)12-5-7-13(8-6-12)29-11(2)24/h5-8,14-16,21,23H,3-4,9-10H2,1-2H3,(H,27,28)/p-1/t14-,15+,16+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.3033 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.411 g/mol | logS: -2.84138 | SlogP: -0.766 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0949385 | Sterimol/B1: 2.1382 | Sterimol/B2: 3.06738 | Sterimol/B3: 5.1191 | |||
| Sterimol/B4: 10.2063 | Sterimol/L: 17.8768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.69 | Positive charged surface: 382.97 | Negative charged surface: 271.72 | Volume: 365.875 | |||
| Hydrophobic surface: 418.556 | Hydrophilic surface: 236.134 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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