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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nccc(NC3CCCC3)c2nc1 |
| InChI: | InChI=1/C16H21N4O4/c21-7-11-13(22)14(23)16(24-11)20-8-18-12-10(5-6-17-15(12)20)19-9-3-1-2-4-9/h5-6,8-9,11,13-14,16,21-22H,1-4,7H2,(H,17,19)/q-1/t11-,13-,14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.1432 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.368 g/mol | logS: -2.066 | SlogP: 0.931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0573041 | Sterimol/B1: 2.88229 | Sterimol/B2: 3.16792 | Sterimol/B3: 4.284 | |||
| Sterimol/B4: 6.61166 | Sterimol/L: 15.8691 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.74 | Positive charged surface: 405.039 | Negative charged surface: 159.701 | Volume: 305 | |||
| Hydrophobic surface: 400.245 | Hydrophilic surface: 164.495 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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