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| SMILES: | O1C(NC(OC)=O)(C(=O)N)C([O-])C(O)C(O)C1CO |
| InChI: | InChI=1/C9H15N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-14H,2H2,1H3,(H2,10,16)(H,11,17)/q-1/t3-,4-,5+,6-,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=38.1946 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.225 g/mol | logS: 0.27271 | SlogP: -3.564 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18268 | Sterimol/B1: 2.73236 | Sterimol/B2: 4.81066 | Sterimol/B3: 4.90266 | |||
| Sterimol/B4: 5.15039 | Sterimol/L: 12.8705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 446.582 | Positive charged surface: 307.246 | Negative charged surface: 139.336 | Volume: 224.75 | |||
| Hydrophobic surface: 188.705 | Hydrophilic surface: 257.877 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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