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| SMILES: | O1C(C(O)C(O)CO)C(O)C(N)C=C1C(=O)[O-] |
| InChI: | InChI=1/C9H15NO7/c10-3-1-5(9(15)16)17-8(6(3)13)7(14)4(12)2-11/h1,3-4,6-8,11-14H,2,10H2,(H,15,16)/p-1/t3-,4-,6+,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.7002 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 248.211 g/mol | logS: 0.5309 | SlogP: -4.5787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168645 | Sterimol/B1: 3.5561 | Sterimol/B2: 3.56268 | Sterimol/B3: 4.40097 | |||
| Sterimol/B4: 4.76404 | Sterimol/L: 12.0388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 427.404 | Positive charged surface: 266.262 | Negative charged surface: 161.142 | Volume: 207.125 | |||
| Hydrophobic surface: 125.404 | Hydrophilic surface: 302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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: 1 | ||||
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