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| SMILES: | O1C(CO)C(NC(=O)C[NH3+])CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C12H18N4O5/c1-6-4-16(12(20)15-11(6)19)10-2-7(8(5-17)21-10)14-9(18)3-13/h4,7-8,10,17H,2-3,5,13H2,1H3,(H,14,18)(H,15,19,20)/p+1/t7-,8+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=10.2153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.307 g/mol | logS: -0.33499 | SlogP: -2.724 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10506 | Sterimol/B1: 2.67838 | Sterimol/B2: 2.87189 | Sterimol/B3: 5.0227 | |||
| Sterimol/B4: 7.36222 | Sterimol/L: 15.74 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.346 | Positive charged surface: 384.288 | Negative charged surface: 146.058 | Volume: 265.875 | |||
| Hydrophobic surface: 254.269 | Hydrophilic surface: 276.077 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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