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| SMILES: | OC1C(NC(=O)CC2(CCCC2)CC(=O)[O-])C=C(CC1O)C(=O)NC(Cc1ccccc1)C (=O)N |
| InChI: | InChI=1/C25H33N3O7/c26-23(34)18(10-15-6-2-1-3-7-15)28-24(35)16-11-17(22(33)19(29)12-16)27-20(30)13-25(14-21(31)32)8-4-5-9-25/h1-3,6-7,11,17-19,22,29,33H,4-5,8-10,12-14H2,(H2,26,34)(H,27,30)(H,28,35)(H,31,32)/p-1/t17-,18-,19-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=38.2202 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.545 g/mol | logS: -4.36544 | SlogP: -1.17363 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124269 | Sterimol/B1: 2.53455 | Sterimol/B2: 3.61202 | Sterimol/B3: 5.8792 | |||
| Sterimol/B4: 9.68999 | Sterimol/L: 17.8631 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.285 | Positive charged surface: 465.659 | Negative charged surface: 286.626 | Volume: 452.25 | |||
| Hydrophobic surface: 486.124 | Hydrophilic surface: 266.161 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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