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| SMILES: | O=C1NC(CC1)C(=O)NC(CCC(=O)N)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C13H20N4O6/c1-6(13(22)23)15-11(20)8(2-4-9(14)18)17-12(21)7-3-5-10(19)16-7/h6-8H,2-5H2,1H3,(H2,14,18)(H,15,20)(H,16,19)(H,17,21)(H,22,23)/p-1/t6-,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=36.7192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.317 g/mol | logS: -1.28653 | SlogP: -3.7301 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655963 | Sterimol/B1: 2.1399 | Sterimol/B2: 2.9203 | Sterimol/B3: 3.46889 | |||
| Sterimol/B4: 10.3417 | Sterimol/L: 16.1845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.27 | Positive charged surface: 354.115 | Negative charged surface: 220.155 | Volume: 286.25 | |||
| Hydrophobic surface: 223.23 | Hydrophilic surface: 351.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 0 | ||||
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