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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O -])C |
| InChI: | InChI=1/C26H33N3O6/c1-17(2)14-21(23(30)27-18(3)25(32)33)28-24(31)22(15-19-10-6-4-7-11-19)29-26(34)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,27,30)(H,28,31)(H,29,34)(H,32,33)/p-1/t18-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.9978 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 482.557 g/mol | logS: -5.92526 | SlogP: 1.57597 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148586 | Sterimol/B1: 3.65394 | Sterimol/B2: 3.7963 | Sterimol/B3: 7.76684 | |||
| Sterimol/B4: 9.86873 | Sterimol/L: 20.2232 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 835.139 | Positive charged surface: 500.668 | Negative charged surface: 334.471 | Volume: 476.375 | |||
| Hydrophobic surface: 602.843 | Hydrophilic surface: 232.296 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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