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| SMILES: | O1C(CO)C(NC(=O)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccccc2)C)C([O-] )C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C30H33N8O7/c1-17(27(41)37-22-21(13-39)45-29(24(22)40)38-16-34-23-25(31)32-15-33-26(23)38)35-28(42)20(12-18-8-4-2-5-9-18)36-30(43)44-14-19-10-6-3-7-11-19/h2-11,15-17,20-22,24,29,39H,12-14H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H2,31,32,33)/q-1/t17-,20+,21-,22-,24+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.6509 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 617.643 g/mol | logS: -5.75575 | SlogP: 0.98637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0612855 | Sterimol/B1: 2.04906 | Sterimol/B2: 5.88733 | Sterimol/B3: 8.21256 | |||
| Sterimol/B4: 8.80088 | Sterimol/L: 23.3543 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 980.336 | Positive charged surface: 621.004 | Negative charged surface: 359.332 | Volume: 563.375 | |||
| Hydrophobic surface: 621.189 | Hydrophilic surface: 359.147 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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