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| SMILES: | P(Oc1ccc([N+](=O)[O-])cc1)(O)(=O)CCCC(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/p-1/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.3468 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.251 g/mol | logS: -2.59827 | SlogP: -0.8764 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0197338 | Sterimol/B1: 2.42331 | Sterimol/B2: 2.66111 | Sterimol/B3: 4.30983 | |||
| Sterimol/B4: 5.0037 | Sterimol/L: 21.0548 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.399 | Positive charged surface: 295.191 | Negative charged surface: 305.209 | Volume: 295.125 | |||
| Hydrophobic surface: 302.251 | Hydrophilic surface: 298.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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