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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.5452 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: 0.179456 | Sterimol/B1: 2.14242 | Sterimol/B2: 3.07818 | Sterimol/B3: 7.17343 | |||
| Sterimol/B4: 12.2567 | Sterimol/L: 16.1899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.57 | Positive charged surface: 471.787 | Negative charged surface: 306.725 | Volume: 439.25 | |||
| Hydrophobic surface: 565.525 | Hydrophilic surface: 216.045 | |||||
| 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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