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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)/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.2485 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.418 g/mol | logS: -4.49687 | SlogP: 4.3615 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0319369 | Sterimol/B1: 3.02557 | Sterimol/B2: 4.06399 | Sterimol/B3: 4.61448 | |||
| Sterimol/B4: 5.06203 | Sterimol/L: 20.4842 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.41 | Positive charged surface: 401.398 | Negative charged surface: 240.013 | Volume: 344 | |||
| Hydrophobic surface: 529.945 | Hydrophilic surface: 111.465 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules
