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| SMILES: | O(C)c1ccc(cc1)C(=O)NC(C(=O)[O-])C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C20H25NO4/c1-25-16-4-2-15(3-5-16)18(22)21-17(19(23)24)20-9-12-6-13(10-20)8-14(7-12)11-20/h2-5,12-14,17H,6-11H2,1H3,(H,21,22)(H,23,24)/p-1/t12-,13+,14-,17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.3336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.415 g/mol | logS: -5.5554 | SlogP: 1.7599 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121427 | Sterimol/B1: 2.95783 | Sterimol/B2: 4.21769 | Sterimol/B3: 4.65506 | |||
| Sterimol/B4: 6.56023 | Sterimol/L: 16.4414 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.16 | Positive charged surface: 388.533 | Negative charged surface: 176.628 | Volume: 329.5 | |||
| Hydrophobic surface: 456.36 | Hydrophilic surface: 108.8 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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