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| SMILES: | O(C)c1ccc(cc1)C(=O)N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NC(CC (C)C)C(=O)[O-] |
| InChI: | InChI=1/C23H25N3O7/c1-14(2)11-20(23(29)30)25-22(28)19(13-15-5-4-6-17(12-15)26(31)32)24-21(27)16-7-9-18(33-3)10-8-16/h4-10,12-14,20H,11H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/p-1/b19-13-/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.459 g/mol | logS: -6.69917 | SlogP: 1.6551 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0919564 | Sterimol/B1: 3.87716 | Sterimol/B2: 3.89215 | Sterimol/B3: 4.63718 | |||
| Sterimol/B4: 10.2644 | Sterimol/L: 16.0538 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.101 | Positive charged surface: 417.587 | Negative charged surface: 328.514 | Volume: 419.75 | |||
| Hydrophobic surface: 501.007 | Hydrophilic surface: 245.094 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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