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| SMILES: | OC(C(N)C(=O)NC(CC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C8H14N2O6/c1-3(11)6(9)7(14)10-4(8(15)16)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)/p-2/t3-,4+,6+/m1/s1 |
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Potential Energy Epot(MMFF94)=56.0095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 232.192 g/mol | logS: 0.02636 | SlogP: -4.9308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118186 | Sterimol/B1: 2.23518 | Sterimol/B2: 3.8535 | Sterimol/B3: 4.43601 | |||
| Sterimol/B4: 4.89255 | Sterimol/L: 12.1157 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 414.325 | Positive charged surface: 212.589 | Negative charged surface: 201.736 | Volume: 191 | |||
| Hydrophobic surface: 126.31 | Hydrophilic surface: 288.015 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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