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| SMILES: | O=C1NC(=O)N(C=C1)CCCCCCOC(=O)NC(CCCNC(=O)N)C(=O)[O-] |
| InChI: | InChI=1/C17H27N5O7/c18-15(26)19-8-5-6-12(14(24)25)20-17(28)29-11-4-2-1-3-9-22-10-7-13(23)21-16(22)27/h7,10,12H,1-6,8-9,11H2,(H,20,28)(H,24,25)(H3,18,19,26)(H,21,23,27)/p-1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=-50.1619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.423 g/mol | logS: -2.14314 | SlogP: -1.0945 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0202833 | Sterimol/B1: 3.50184 | Sterimol/B2: 3.52962 | Sterimol/B3: 5.73336 | |||
| Sterimol/B4: 6.48752 | Sterimol/L: 23.8175 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.577 | Positive charged surface: 492.986 | Negative charged surface: 265.591 | Volume: 376.375 | |||
| Hydrophobic surface: 360.191 | Hydrophilic surface: 398.386 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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