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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)[O-] |
| InChI: | InChI=1/C17H23NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2,(H,18,21)(H,19,20)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=25.8328 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.366 g/mol | logS: -4.86716 | SlogP: 2.2681 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103147 | Sterimol/B1: 3.13081 | Sterimol/B2: 3.77317 | Sterimol/B3: 4.59978 | |||
| Sterimol/B4: 7.06651 | Sterimol/L: 15.9707 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.883 | Positive charged surface: 367.997 | Negative charged surface: 207.886 | Volume: 301.625 | |||
| Hydrophobic surface: 446.618 | Hydrophilic surface: 129.265 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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