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| SMILES: | O(C(=O)CNC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)[O-])cccc3)CC |
| InChI: | InChI=1/C22H21NO5/c1-2-28-16(24)11-23-21(25)19-17-12-7-3-5-9-14(12)18(20(19)22(26)27)15-10-6-4-8-13(15)17/h3-10,17-20H,2,11H2,1H3,(H,23,25)(H,26,27)/p-1/t17-,18+,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.6703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.404 g/mol | logS: -3.9204 | SlogP: 0.939 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.12766 | Sterimol/B1: 4.16056 | Sterimol/B2: 4.2142 | Sterimol/B3: 4.33608 | |||
| Sterimol/B4: 6.53165 | Sterimol/L: 17.3346 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.034 | Positive charged surface: 378.607 | Negative charged surface: 246.427 | Volume: 350.125 | |||
| Hydrophobic surface: 470.531 | Hydrophilic surface: 154.503 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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