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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(Nc3ccc(cc3)CC(=O)Nc3ccc(cc3)CC( =O)NCC[NH3+])c2nc1 |
| InChI: | InChI=1/C28H31N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)/q-1/p+1/t20-,24+,25-,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.614 g/mol | logS: -4.83967 | SlogP: -0.20316 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0255207 | Sterimol/B1: 3.0582 | Sterimol/B2: 4.00656 | Sterimol/B3: 6.05752 | |||
| Sterimol/B4: 6.22254 | Sterimol/L: 29.3694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 946.469 | Positive charged surface: 666.486 | Negative charged surface: 279.983 | Volume: 532.5 | |||
| Hydrophobic surface: 569.036 | Hydrophilic surface: 377.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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