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| SMILES: | OC1C(NC(=O)C2[NH2+]CCC2)C=C(CC1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C14H22N4O5/c15-11(20)6-17-13(22)7-4-9(12(21)10(19)5-7)18-14(23)8-2-1-3-16-8/h4,8-10,12,16,19,21H,1-3,5-6H2,(H2,15,20)(H,17,22)(H,18,23)/p+1/t8-,9-,10-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.9865 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.361 g/mol | logS: -0.65026 | SlogP: -4.1496 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0382952 | Sterimol/B1: 3.30511 | Sterimol/B2: 3.45041 | Sterimol/B3: 4.10344 | |||
| Sterimol/B4: 5.48359 | Sterimol/L: 18.0155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.559 | Positive charged surface: 434.072 | Negative charged surface: 149.487 | Volume: 298.375 | |||
| Hydrophobic surface: 257.923 | Hydrophilic surface: 325.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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