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| SMILES: | O1C(C=CC1N1C=C(CC(=O)NCCCCCC[NH3+])C(=O)NC1=O)CO |
| InChI: | InChI=1/C17H26N4O5/c18-7-3-1-2-4-8-19-14(23)9-12-10-21(17(25)20-16(12)24)15-6-5-13(11-22)26-15/h5-6,10,13,15,22H,1-4,7-9,11,18H2,(H,19,23)(H,20,24,25)/p+1/t13-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=-17.6593 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.426 g/mol | logS: -1.32068 | SlogP: -0.9959 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0305378 | Sterimol/B1: 3.49372 | Sterimol/B2: 3.49393 | Sterimol/B3: 4.87768 | |||
| Sterimol/B4: 5.91444 | Sterimol/L: 20.6919 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.422 | Positive charged surface: 509.734 | Negative charged surface: 164.687 | Volume: 350.125 | |||
| Hydrophobic surface: 366.646 | Hydrophilic surface: 307.776 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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