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| SMILES: | O(C)c1cc(cc(OC)c1)C(=O)NC(C(O)=O)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C21H27NO5/c1-26-16-6-15(7-17(8-16)27-2)19(23)22-18(20(24)25)21-9-12-3-13(10-21)5-14(4-12)11-21/h6-8,12-14,18H,3-5,9-11H2,1-2H3,(H,22,23)(H,24,25)/t12-,13+,14-,18-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=105.12 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.449 g/mol | logS: -5.34533 | SlogP: 3.1032 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0801214 | Sterimol/B1: 3.22418 | Sterimol/B2: 3.89079 | Sterimol/B3: 4.65359 | |||
| Sterimol/B4: 6.33291 | Sterimol/L: 16.7975 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.832 | Positive charged surface: 455.981 | Negative charged surface: 153.851 | Volume: 352.25 | |||
| Hydrophobic surface: 490.265 | Hydrophilic surface: 119.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
