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| SMILES: | O1C(CO)C(O)C(OC(C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)[O-])C(=O)N)C )C(NC(=O)C)C1O |
| InChI: | InChI=1/C20H33N5O12/c1-7(36-16-14(23-8(2)27)20(35)37-11(6-26)15(16)31)18(33)25-10(5-12(21)28)19(34)24-9(17(22)32)3-4-13(29)30/h7,9-11,14-16,20,26,31,35H,3-6H2,1-2H3,(H2,21,28)(H2,22,32)(H,23,27)(H,24,34)(H,25,33)(H,29,30)/p-1/t7-,9+,10-,11+,14-,15-,16-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.7691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.499 g/mol | logS: -0.92907 | SlogP: -6.8044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0773164 | Sterimol/B1: 2.13432 | Sterimol/B2: 5.73447 | Sterimol/B3: 6.85581 | |||
| Sterimol/B4: 7.41166 | Sterimol/L: 20.0534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.183 | Positive charged surface: 507.579 | Negative charged surface: 317.604 | Volume: 460.25 | |||
| Hydrophobic surface: 297.107 | Hydrophilic surface: 528.076 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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