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| SMILES: | O1C(C2OC(OC2C1NC(=O)CNC(=O)c1ccccc1)(C)C)CO |
| InChI: | InChI=1/C17H22N2O6/c1-17(2)24-13-11(9-20)23-16(14(13)25-17)19-12(21)8-18-15(22)10-6-4-3-5-7-10/h3-7,11,13-14,16,20H,8-9H2,1-2H3,(H,18,22)(H,19,21)/t11-,13+,14+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.1844 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.371 g/mol | logS: -2.81775 | SlogP: -0.2301 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0546872 | Sterimol/B1: 2.42505 | Sterimol/B2: 2.49889 | Sterimol/B3: 5.03872 | |||
| Sterimol/B4: 7.24448 | Sterimol/L: 18.2901 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.125 | Positive charged surface: 407.569 | Negative charged surface: 212.556 | Volume: 322.25 | |||
| Hydrophobic surface: 408.99 | Hydrophilic surface: 211.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.