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| SMILES: | P(OCC1OCC(N2C=C(C)C(=O)NC2=O)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H17N2O8P/c1-6-3-13(11(16)12-10(6)15)7-2-8(14)9(20-4-7)5-21-22(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t7-,8+,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=13.0227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.221 g/mol | logS: -0.3428 | SlogP: -3.2645 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.097697 | Sterimol/B1: 2.67129 | Sterimol/B2: 3.55262 | Sterimol/B3: 4.81142 | |||
| Sterimol/B4: 4.81302 | Sterimol/L: 16.0819 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.857 | Positive charged surface: 279.87 | Negative charged surface: 244.987 | Volume: 262.375 | |||
| Hydrophobic surface: 231.622 | Hydrophilic surface: 293.235 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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