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| SMILES: | O(C(=O)N1CCCc2cc(NC(=O)C3CC=CCC3C(=O)[O-])ccc12)C |
| InChI: | InChI=1/C19H22N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,20,22)(H,23,24)/p-1/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=12.8393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.386 g/mol | logS: -2.33328 | SlogP: 1.47637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0421139 | Sterimol/B1: 3.38618 | Sterimol/B2: 3.58691 | Sterimol/B3: 3.62854 | |||
| Sterimol/B4: 6.54794 | Sterimol/L: 17.4537 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.677 | Positive charged surface: 415.381 | Negative charged surface: 183.296 | Volume: 330.25 | |||
| Hydrophobic surface: 451.922 | Hydrophilic surface: 146.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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