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| SMILES: | OC1C(NC(=O)CC[NH3+])C=C(CC1O)C(=O)NC(C(=O)N)C |
| InChI: | InChI=1/C13H22N4O5/c1-6(12(15)21)16-13(22)7-4-8(11(20)9(18)5-7)17-10(19)2-3-14/h4,6,8-9,11,18,20H,2-3,5,14H2,1H3,(H2,15,21)(H,16,22)(H,17,19)/p+1/t6-,8-,9-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=17.3662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.35 g/mol | logS: -0.23143 | SlogP: -3.8549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0439935 | Sterimol/B1: 2.18731 | Sterimol/B2: 2.51718 | Sterimol/B3: 4.07021 | |||
| Sterimol/B4: 7.87625 | Sterimol/L: 17.0912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.535 | Positive charged surface: 422.639 | Negative charged surface: 157.896 | Volume: 291.625 | |||
| Hydrophobic surface: 217.436 | Hydrophilic surface: 363.099 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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