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| SMILES: | Oc1cc(NC(=O)N2CCN(CC2)C(=O)Nc2cc(O)c(cc2)C(=O)[O-])ccc1C(=O) [O-] |
| InChI: | InChI=1/C20H20N4O8/c25-15-9-11(1-3-13(15)17(27)28)21-19(31)23-5-7-24(8-6-23)20(32)22-12-2-4-14(18(29)30)16(26)10-12/h1-4,9-10,25-26H,5-8H2,(H,21,31)(H,22,32)(H,27,28)(H,29,30)/p-2 |
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Potential Energy Epot(MMFF94)=9.65351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.384 g/mol | logS: -2.9385 | SlogP: -0.7936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0165699 | Sterimol/B1: 2.65721 | Sterimol/B2: 3.37646 | Sterimol/B3: 3.99162 | |||
| Sterimol/B4: 5.49485 | Sterimol/L: 23.2129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.187 | Positive charged surface: 366.933 | Negative charged surface: 310.254 | Volume: 373.125 | |||
| Hydrophobic surface: 373.407 | Hydrophilic surface: 303.78 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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