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| SMILES: | O1C2C=CC1C(C(=O)[O-])C2C(=O)NCCCc1ccccc1 |
| InChI: | InChI=1/C17H19NO4/c19-16(18-10-4-7-11-5-2-1-3-6-11)14-12-8-9-13(22-12)15(14)17(20)21/h1-3,5-6,8-9,12-15H,4,7,10H2,(H,18,19)(H,20,21)/p-1/t12-,13+,14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=32.322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.334 g/mol | logS: -2.50964 | SlogP: 0.05487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0780482 | Sterimol/B1: 2.17842 | Sterimol/B2: 3.6963 | Sterimol/B3: 5.02076 | |||
| Sterimol/B4: 5.02999 | Sterimol/L: 16.5238 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.896 | Positive charged surface: 325.625 | Negative charged surface: 220.271 | Volume: 285.25 | |||
| Hydrophobic surface: 384.216 | Hydrophilic surface: 161.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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