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| SMILES: | OC1C(NC(=O)COCC(=O)[O-])C=C(CC1O)C(=O)NC(C(C)C)C(OC)=O |
| InChI: | InChI=1/C17H26N2O9/c1-8(2)14(17(26)27-3)19-16(25)9-4-10(15(24)11(20)5-9)18-12(21)6-28-7-13(22)23/h4,8,10-11,14-15,20,24H,5-7H2,1-3H3,(H,18,21)(H,19,25)(H,22,23)/p-1/t10-,11-,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.9503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.392 g/mol | logS: -1.61462 | SlogP: -3.3966 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0765259 | Sterimol/B1: 2.06763 | Sterimol/B2: 4.79199 | Sterimol/B3: 5.56806 | |||
| Sterimol/B4: 6.88186 | Sterimol/L: 17.8674 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.461 | Positive charged surface: 442.364 | Negative charged surface: 221.097 | Volume: 357.625 | |||
| Hydrophobic surface: 365.566 | Hydrophilic surface: 297.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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: 1 | ||||
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