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| SMILES: | O1C(C)(C)C(OC)C(OC(=O)N)C([O-])C1Oc1ccc2c(OC(=O)C(N)=C2O)c1C |
| InChI: | InChI=1/C19H23N2O9/c1-7-9(6-5-8-11(22)10(20)16(24)28-13(7)8)27-17-12(23)14(29-18(21)25)15(26-4)19(2,3)30-17/h5-6,12,14-15,17,22H,20H2,1-4H3,(H2,21,25)/q-1/t12-,14-,15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.506 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.398 g/mol | logS: -3.60647 | SlogP: 0.89102 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11884 | Sterimol/B1: 2.11573 | Sterimol/B2: 2.67031 | Sterimol/B3: 7.15104 | |||
| Sterimol/B4: 7.15471 | Sterimol/L: 17.965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.499 | Positive charged surface: 434.061 | Negative charged surface: 219.438 | Volume: 369.625 | |||
| Hydrophobic surface: 339.953 | Hydrophilic surface: 313.546 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | ||||
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