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| SMILES: | Oc1c([N+](=O)[O-])c(ccc1C)C(=O)NC(C(O)C)C(=O)NC(C(C)C)C(=O)N 1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C22H30N4O9/c1-10(2)15(21(31)25-9-5-6-14(25)22(32)33)23-20(30)16(12(4)27)24-19(29)13-8-7-11(3)18(28)17(13)26(34)35/h7-8,10,12,14-16,27-28H,5-6,9H2,1-4H3,(H,23,30)(H,24,29)(H,32,33)/p-1/t12-,14-,15+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=107.356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.493 g/mol | logS: -4.023 | SlogP: -1.03028 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105578 | Sterimol/B1: 2.45779 | Sterimol/B2: 5.24164 | Sterimol/B3: 5.69001 | |||
| Sterimol/B4: 8.69679 | Sterimol/L: 19.4646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.49 | Positive charged surface: 433.628 | Negative charged surface: 320.862 | Volume: 441.625 | |||
| Hydrophobic surface: 434.444 | Hydrophilic surface: 320.046 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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