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| SMILES: | OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])CC(O)(CC1O)C(=O)NC(C(C)C)C(O C)=O |
| InChI: | InChI=1/C22H36N2O9/c1-12(2)17(19(30)33-3)24-20(31)22(32)8-13(18(29)14(25)9-22)23-15(26)10-21(11-16(27)28)6-4-5-7-21/h12-14,17-18,25,29,32H,4-11H2,1-3H3,(H,23,26)(H,24,31)(H,27,28)/p-1/t13-,14+,17+,18+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.3377 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.527 g/mol | logS: -3.2001 | SlogP: -1.8778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0540399 | Sterimol/B1: 2.52227 | Sterimol/B2: 4.2206 | Sterimol/B3: 4.51681 | |||
| Sterimol/B4: 8.1943 | Sterimol/L: 20.4987 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.246 | Positive charged surface: 523.159 | Negative charged surface: 232.087 | Volume: 436.5 | |||
| Hydrophobic surface: 472.396 | Hydrophilic surface: 282.85 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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