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| SMILES: | O(Cc1ccccc1)C(=O)NC1(CCCC1)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C19H26N2O5/c1-13(2)15(16(22)23)20-17(24)19(10-6-7-11-19)21-18(25)26-12-14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.5555 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.418 g/mol | logS: -3.72336 | SlogP: 1.3827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161571 | Sterimol/B1: 2.27981 | Sterimol/B2: 4.01456 | Sterimol/B3: 6.27006 | |||
| Sterimol/B4: 8.39301 | Sterimol/L: 14.8038 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.478 | Positive charged surface: 376.699 | Negative charged surface: 245.779 | Volume: 348 | |||
| Hydrophobic surface: 461.253 | Hydrophilic surface: 161.225 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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