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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=21.9976 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: 0.0831204 | Sterimol/B1: 2.72251 | Sterimol/B2: 3.98356 | Sterimol/B3: 4.62187 | |||
| Sterimol/B4: 5.4838 | Sterimol/L: 13.4257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 454.7 | Positive charged surface: 270.957 | Negative charged surface: 183.742 | Volume: 217.875 | |||
| Hydrophobic surface: 125.719 | Hydrophilic surface: 328.981 | |||||
| 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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