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| SMILES: | OC(C(NC(=O)C(NC(=O)C1[NH2+]CCC1)CCC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C14H23N3O7/c1-7(18)11(14(23)24)17-13(22)9(4-5-10(19)20)16-12(21)8-3-2-6-15-8/h7-9,11,15,18H,2-6H2,1H3,(H,16,21)(H,17,22)(H,19,20)(H,23,24)/p-1/t7-,8+,9+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=49.1419 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.344 g/mol | logS: -0.95155 | SlogP: -5.6574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0629904 | Sterimol/B1: 2.86672 | Sterimol/B2: 3.2414 | Sterimol/B3: 3.41439 | |||
| Sterimol/B4: 9.54362 | Sterimol/L: 15.3336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.986 | Positive charged surface: 368.376 | Negative charged surface: 219.61 | Volume: 305.875 | |||
| Hydrophobic surface: 277.394 | Hydrophilic surface: 310.592 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| 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: 0 | ||||
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