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| SMILES: | P(OCC1OC(NC(=O)C[NH3+])C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-1/t3-,5+,6-,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.6278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 285.169 g/mol | logS: 1.07471 | SlogP: -6.4337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0922933 | Sterimol/B1: 3.24705 | Sterimol/B2: 3.31792 | Sterimol/B3: 3.9183 | |||
| Sterimol/B4: 5.96278 | Sterimol/L: 13.6398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 461.371 | Positive charged surface: 266.438 | Negative charged surface: 194.933 | Volume: 215.125 | |||
| Hydrophobic surface: 117.44 | Hydrophilic surface: 343.931 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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