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| SMILES: | P(OC(CCCC)C(=O)NC(CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1)(=O)([ O-])[O-] |
| InChI: | InChI=1/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/p-2/t15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.6778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.393 g/mol | logS: -5.39669 | SlogP: 0.3981 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125202 | Sterimol/B1: 2.53952 | Sterimol/B2: 5.26481 | Sterimol/B3: 6.49247 | |||
| Sterimol/B4: 6.63096 | Sterimol/L: 19.9105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.116 | Positive charged surface: 360.934 | Negative charged surface: 353.183 | Volume: 394.25 | |||
| Hydrophobic surface: 399.133 | Hydrophilic surface: 314.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| 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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