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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[ O-] |
| InChI: | InChI=1/C23H24N4O6/c28-20(12-26-23(32)33-14-15-6-2-1-3-7-15)25-13-21(29)27-19(22(30)31)10-16-11-24-18-9-5-4-8-17(16)18/h1-9,11,19,24H,10,12-14H2,(H,25,28)(H,26,32)(H,27,29)(H,30,31)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.4666 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.459 g/mol | logS: -4.32853 | SlogP: 0.25407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0582196 | Sterimol/B1: 3.1947 | Sterimol/B2: 4.90993 | Sterimol/B3: 5.5277 | |||
| Sterimol/B4: 6.12506 | Sterimol/L: 21.1617 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.843 | Positive charged surface: 443.896 | Negative charged surface: 308.412 | Volume: 415.875 | |||
| Hydrophobic surface: 478.699 | Hydrophilic surface: 277.144 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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