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| SMILES: | O(Cc1ccccc1)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1 |
| InChI: | InChI=1/C21H23NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,22,23)(H,24,25)/p-1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=42.5525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.41 g/mol | logS: -4.75732 | SlogP: 3.0268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0460591 | Sterimol/B1: 3.19708 | Sterimol/B2: 3.59991 | Sterimol/B3: 3.93681 | |||
| Sterimol/B4: 5.82924 | Sterimol/L: 19.6868 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.307 | Positive charged surface: 380.067 | Negative charged surface: 249.24 | Volume: 344.75 | |||
| Hydrophobic surface: 538.609 | Hydrophilic surface: 90.698 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | ||||
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