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| SMILES: | O1C(COC(=O)CCC)C(OC(=O)CCC)C([O-])C1N1C=CC(=NC1=O)NC(=O)CCC |
| InChI: | InChI=1/C21H30N3O8/c1-4-7-15(25)22-14-10-11-24(21(29)23-14)20-18(28)19(32-17(27)9-6-3)13(31-20)12-30-16(26)8-5-2/h10-11,13,18-20H,4-9,12H2,1-3H3,(H,22,23,25,29)/q-1/t13-,18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=26.5145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.484 g/mol | logS: -3.81972 | SlogP: 1.8297 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.125184 | Sterimol/B1: 2.95547 | Sterimol/B2: 6.22236 | Sterimol/B3: 8.01346 | |||
| Sterimol/B4: 8.70972 | Sterimol/L: 20.3339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 799.812 | Positive charged surface: 525.963 | Negative charged surface: 273.849 | Volume: 421.875 | |||
| Hydrophobic surface: 513.798 | Hydrophilic surface: 286.014 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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