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| SMILES: | O(C)c1nc2cc(ccc2nc1OC)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[ O-] |
| InChI: | InChI=1/C23H24N4O7/c1-33-21-22(34-2)27-18-11-13(3-8-16(18)26-21)12-24-15-6-4-14(5-7-15)20(30)25-17(23(31)32)9-10-19(28)29/h3-8,11,17,24H,9-10,12H2,1-2H3,(H,25,30)(H,28,29)(H,31,32)/p-2/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=127.703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.45 g/mol | logS: -3.71412 | SlogP: -0.0961 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0289297 | Sterimol/B1: 2.48362 | Sterimol/B2: 3.65534 | Sterimol/B3: 4.48149 | |||
| Sterimol/B4: 7.5145 | Sterimol/L: 22.4045 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.476 | Positive charged surface: 490.845 | Negative charged surface: 294.63 | Volume: 420.5 | |||
| Hydrophobic surface: 492.331 | Hydrophilic surface: 293.145 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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