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| SMILES: | OC(C(O)C(O)CO)C(O)CNC(CCC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/p-1/t5-,6+,7-,9+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.9583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.295 g/mol | logS: 1.03668 | SlogP: -5.6041 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0482229 | Sterimol/B1: 2.72817 | Sterimol/B2: 3.13653 | Sterimol/B3: 4.70663 | |||
| Sterimol/B4: 5.16558 | Sterimol/L: 17.0817 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.901 | Positive charged surface: 359.824 | Negative charged surface: 179.077 | Volume: 266.875 | |||
| Hydrophobic surface: 189.198 | Hydrophilic surface: 349.703 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | 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: 1 | Oprea's lead like rule: 0 | ||||
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