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| SMILES: | OC12C(Cc3c(C1=O)c(O)c1c(cccc1O)c3C)C([NH+](C)C)C(O)=C(C(=O)N )C2=O |
| InChI: | InChI=1/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/p+1/t11-,16-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.4384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.433 g/mol | logS: -4.19709 | SlogP: -0.96131 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.139846 | Sterimol/B1: 2.5325 | Sterimol/B2: 3.84894 | Sterimol/B3: 4.85633 | |||
| Sterimol/B4: 7.51812 | Sterimol/L: 15.6598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.575 | Positive charged surface: 391.121 | Negative charged surface: 208.389 | Volume: 374.5 | |||
| Hydrophobic surface: 310.382 | Hydrophilic surface: 298.193 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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