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| SMILES: | O1C(C(NC(=O)C(N)C(O)C(O)COC(=O)N)C(=O)N2C\C(=C/C)\C2C(=O)[O- ])C(O)C(O)C1N1C=C(CO)C(=O)NC1=O |
| InChI: | InChI=1/C23H32N6O14/c1-2-7-3-28(12(7)21(38)39)19(37)11(26-18(36)10(24)13(32)9(31)6-42-22(25)40)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)27-23(29)41/h2,4,9-16,20,30-34H,3,5-6,24H2,1H3,(H2,25,40)(H,26,36)(H,38,39)(H,27,35,41)/p-1/b7-2+/t9-,10-,11-,12-,13-,14-,15+,16-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.5886 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 615.529 g/mol | logS: -1.0034 | SlogP: -7.6027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.276127 | Sterimol/B1: 5.42712 | Sterimol/B2: 5.62299 | Sterimol/B3: 6.70299 | |||
| Sterimol/B4: 9.20839 | Sterimol/L: 18.0682 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 843.328 | Positive charged surface: 480.599 | Negative charged surface: 321.358 | Volume: 507 | |||
| Hydrophobic surface: 312.429 | Hydrophilic surface: 530.899 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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