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| SMILES: | O=C(N)CNC(CNC(CC(=O)[O-])C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H15N3O7/c10-6(13)3-12-5(9(18)19)2-11-4(8(16)17)1-7(14)15/h4-5,11-12H,1-3H2,(H2,10,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t4-,5-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.0666 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.209 g/mol | logS: -0.05377 | SlogP: -6.9721 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196395 | Sterimol/B1: 3.22825 | Sterimol/B2: 4.11206 | Sterimol/B3: 4.35727 | |||
| Sterimol/B4: 6.01057 | Sterimol/L: 12.8153 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.812 | Positive charged surface: 225.435 | Negative charged surface: 247.377 | Volume: 222.375 | |||
| Hydrophobic surface: 106.466 | Hydrophilic surface: 366.346 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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