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| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/p-2/t7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=-13.0713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.195 g/mol | logS: -0.62784 | SlogP: -2.2778 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119792 | Sterimol/B1: 2.63231 | Sterimol/B2: 3.17324 | Sterimol/B3: 4.68433 | |||
| Sterimol/B4: 5.90956 | Sterimol/L: 14.5984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 500.365 | Positive charged surface: 253.771 | Negative charged surface: 246.595 | Volume: 239 | |||
| Hydrophobic surface: 240.072 | Hydrophilic surface: 260.293 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | 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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