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| SMILES: | P(OCC1OC(N2C=C(CCC)C(=O)NC2=O)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C12H19N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,2-4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/p-2/t8-,9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-16.3323 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.248 g/mol | logS: -1.25397 | SlogP: -2.5268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0944598 | Sterimol/B1: 3.3788 | Sterimol/B2: 3.81393 | Sterimol/B3: 3.91036 | |||
| Sterimol/B4: 8.07061 | Sterimol/L: 13.3697 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.624 | Positive charged surface: 285.492 | Negative charged surface: 253.132 | Volume: 281.25 | |||
| Hydrophobic surface: 236.586 | Hydrophilic surface: 302.038 | |||||
| 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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