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| SMILES: | O(CC)c1cc(ccc1OCC)CCNC(=O)C1CC(=CCC1C(=O)[O-])C |
| InChI: | InChI=1/C21H29NO5/c1-4-26-18-9-7-15(13-19(18)27-5-2)10-11-22-20(23)17-12-14(3)6-8-16(17)21(24)25/h6-7,9,13,16-17H,4-5,8,10-12H2,1-3H3,(H,22,23)(H,24,25)/p-1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=33.5409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.457 g/mol | logS: -2.86581 | SlogP: 1.86507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0387539 | Sterimol/B1: 2.49645 | Sterimol/B2: 3.73423 | Sterimol/B3: 4.61098 | |||
| Sterimol/B4: 8.50416 | Sterimol/L: 19.4309 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.387 | Positive charged surface: 492.668 | Negative charged surface: 211.719 | Volume: 374.375 | |||
| Hydrophobic surface: 544.805 | Hydrophilic surface: 159.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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