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| SMILES: | OC1C2(C(CC1O)C1C\C(=N\OCC(=O)[O-])\c3cc(O)ccc3C1CC2)C |
| InChI: | InChI=1/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6,12-13,15,17,19,22-23,26H,4-5,7-9H2,1H3,(H,24,25)/p-1/b21-16+/t12-,13+,15+,17-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=109.711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.413 g/mol | logS: -3.3076 | SlogP: 0.5081 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126791 | Sterimol/B1: 2.22026 | Sterimol/B2: 5.4882 | Sterimol/B3: 5.56508 | |||
| Sterimol/B4: 8.02619 | Sterimol/L: 14.3686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.507 | Positive charged surface: 375.725 | Negative charged surface: 213.782 | Volume: 343.5 | |||
| Hydrophobic surface: 332.375 | Hydrophilic surface: 257.132 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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