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| SMILES: | O(C(=O)C(NC(C(=O)N1C2C(CC1C(=O)[O-])CCC2)C)CCc1ccccc1)CC |
| InChI: | InChI=1/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/p-1/t15-,17-,18+,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=104.203 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.51 g/mol | logS: -3.95517 | SlogP: 1.04847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0718302 | Sterimol/B1: 2.31882 | Sterimol/B2: 3.80859 | Sterimol/B3: 4.25474 | |||
| Sterimol/B4: 10.4302 | Sterimol/L: 18.6739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.437 | Positive charged surface: 451.849 | Negative charged surface: 245.588 | Volume: 412.5 | |||
| Hydrophobic surface: 558.079 | Hydrophilic surface: 139.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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