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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(N)C=C1C(=O)[O-] |
| InChI: | InChI=1/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/p-1/t5-,6+,8-,9+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.6694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.264 g/mol | logS: 0.14843 | SlogP: -4.4349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0946012 | Sterimol/B1: 2.37672 | Sterimol/B2: 3.44119 | Sterimol/B3: 3.51797 | |||
| Sterimol/B4: 9.18997 | Sterimol/L: 12.5218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 474.751 | Positive charged surface: 279.587 | Negative charged surface: 195.164 | Volume: 249 | |||
| Hydrophobic surface: 206.775 | Hydrophilic surface: 267.976 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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