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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O -] |
| InChI: | InChI=1/C25H29N3O5/c1-2-3-12-21(28-25(32)33-16-17-9-5-4-6-10-17)23(29)27-22(24(30)31)14-18-15-26-20-13-8-7-11-19(18)20/h4-11,13,15,21-22,26H,2-3,12,14,16H2,1H3,(H,27,29)(H,28,32)(H,30,31)/p-1/t21-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.026 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.515 g/mol | logS: -5.71538 | SlogP: 2.69667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0954135 | Sterimol/B1: 2.40647 | Sterimol/B2: 3.67124 | Sterimol/B3: 4.56855 | |||
| Sterimol/B4: 12.7497 | Sterimol/L: 15.5911 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.419 | Positive charged surface: 477.798 | Negative charged surface: 309.126 | Volume: 436.25 | |||
| Hydrophobic surface: 580.076 | Hydrophilic surface: 209.343 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | ||||
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