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| SMILES: | O(C(=O)c1cc2C3C(CC=C3)C(Nc2cc1)C(=O)[O-])C1CCCCC1 |
| InChI: | InChI=1/C20H23NO4/c22-19(23)18-15-8-4-7-14(15)16-11-12(9-10-17(16)21-18)20(24)25-13-5-2-1-3-6-13/h4,7,9-11,13-15,18,21H,1-3,5-6,8H2,(H,22,23)/p-1/t14-,15+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.4671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.399 g/mol | logS: -3.96184 | SlogP: 2.3798 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.04759 | Sterimol/B1: 3.09495 | Sterimol/B2: 3.19343 | Sterimol/B3: 4.34761 | |||
| Sterimol/B4: 5.93922 | Sterimol/L: 17.314 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.726 | Positive charged surface: 393.278 | Negative charged surface: 189.447 | Volume: 328.75 | |||
| Hydrophobic surface: 436.089 | Hydrophilic surface: 146.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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