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| SMILES: | O(C)c1cc2[nH]c3C4[NH+](CC5C(C4)C(C(OC)=O)C(O)CC5)CCc3c2cc1 |
| InChI: | InChI=1/C22H28N2O4/c1-27-13-4-5-14-15-7-8-24-11-12-3-6-19(25)20(22(26)28-2)16(12)10-18(24)21(15)23-17(14)9-13/h4-5,9,12,16,18-20,23,25H,3,6-8,10-11H2,1-2H3/p+1/t12-,16-,18+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.5447 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.484 g/mol | logS: -2.92677 | SlogP: 1.33407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0469444 | Sterimol/B1: 3.4128 | Sterimol/B2: 3.82583 | Sterimol/B3: 4.01933 | |||
| Sterimol/B4: 7.36283 | Sterimol/L: 17.7735 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.874 | Positive charged surface: 503.277 | Negative charged surface: 124.512 | Volume: 374.5 | |||
| Hydrophobic surface: 538.817 | Hydrophilic surface: 95.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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