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| SMILES: | O(C(C(NC(=O)C)C=O)C(O)C(O)CO)C(C(=O)NC(C(=O)NC(CCC(=O)[O-])C (=O)N)C)C |
| InChI: | InChI=1/C19H32N4O11/c1-8(18(32)23-11(17(20)31)4-5-14(28)29)21-19(33)9(2)34-16(15(30)13(27)7-25)12(6-24)22-10(3)26/h6,8-9,11-13,15-16,25,27,30H,4-5,7H2,1-3H3,(H2,20,31)(H,21,33)(H,22,26)(H,23,32)(H,28,29)/p-1/t8-,9-,11-,12-,13-,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.4043 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.474 g/mol | logS: -0.95614 | SlogP: -5.8173 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.114618 | Sterimol/B1: 2.46775 | Sterimol/B2: 5.94134 | Sterimol/B3: 6.27032 | |||
| Sterimol/B4: 6.9977 | Sterimol/L: 17.5321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.467 | Positive charged surface: 465.306 | Negative charged surface: 300.161 | Volume: 428.25 | |||
| Hydrophobic surface: 354.397 | Hydrophilic surface: 411.07 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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