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| SMILES: | O1c2c(ccc(O)c2)C(=CC1=O)CC(=O)NCC1CCC(CC1)C(=O)[O-] |
| InChI: | InChI=1/C19H21NO6/c21-14-5-6-15-13(8-18(23)26-16(15)9-14)7-17(22)20-10-11-1-3-12(4-2-11)19(24)25/h5-6,8-9,11-12,21H,1-4,7,10H2,(H,20,22)(H,24,25)/p-1/t11-,12- |
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Potential Energy Epot(MMFF94)=48.964 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.37 g/mol | logS: -3.51815 | SlogP: 0.7572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0456952 | Sterimol/B1: 3.08981 | Sterimol/B2: 3.59958 | Sterimol/B3: 3.63282 | |||
| Sterimol/B4: 7.04917 | Sterimol/L: 16.9863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.069 | Positive charged surface: 357.398 | Negative charged surface: 236.671 | Volume: 326.75 | |||
| Hydrophobic surface: 349.848 | Hydrophilic surface: 244.221 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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