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| SMILES: | OC12C(C([N+](N)(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(C2=O)C(=O)c2c (cccc2O)C1(O)C |
| InChI: | InChI=1/C22H25N3O9/c1-21(33)7-5-4-6-8(26)9(7)15(27)10-12(21)17(29)13-14(25(2,3)24)16(28)11(20(23)32)19(31)22(13,34)18(10)30/h4-6,10-14,17,29,33-34H,24H2,1-3H3,(H2-,23,26,27,32)/p+1/t10-,11+,12+,13+,14-,17+,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=244.169 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.462 g/mol | logS: -2.25917 | SlogP: -2.7972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.213403 | Sterimol/B1: 2.18039 | Sterimol/B2: 3.65141 | Sterimol/B3: 7.06992 | |||
| Sterimol/B4: 7.40072 | Sterimol/L: 15.6567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.384 | Positive charged surface: 413.124 | Negative charged surface: 194.26 | Volume: 392.25 | |||
| Hydrophobic surface: 258.97 | Hydrophilic surface: 348.414 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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