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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(=O)NCC(=O)NCC(=O)N)C |
| InChI: | InChI=1/C16H23N5O5/c1-9(15(25)20-8-14(24)19-7-13(18)23)21-16(26)12(17)6-10-2-4-11(22)5-3-10/h2-5,9,12,22H,6-8,17H2,1H3,(H2,18,23)(H,19,24)(H,20,25)(H,21,26)/p+1/t9-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.5467 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.398 g/mol | logS: -1.84841 | SlogP: -3.23243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.025511 | Sterimol/B1: 2.33558 | Sterimol/B2: 2.33706 | Sterimol/B3: 5.17782 | |||
| Sterimol/B4: 6.73357 | Sterimol/L: 22.9081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.207 | Positive charged surface: 449.983 | Negative charged surface: 223.224 | Volume: 342.375 | |||
| Hydrophobic surface: 307.269 | Hydrophilic surface: 365.938 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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