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| SMILES: | O(CCOCC)c1cc(ccc1)C(=O)NC(C1CCCC1)c1ccccc1 |
| InChI: | InChI=1/C23H29NO3/c1-2-26-15-16-27-21-14-8-13-20(17-21)23(25)24-22(19-11-6-7-12-19)18-9-4-3-5-10-18/h3-5,8-10,13-14,17,19,22H,2,6-7,11-12,15-16H2,1H3,(H,24,25)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.3546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.489 g/mol | logS: -5.47829 | SlogP: 4.8587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0920683 | Sterimol/B1: 2.07304 | Sterimol/B2: 5.60411 | Sterimol/B3: 5.86967 | |||
| Sterimol/B4: 6.48702 | Sterimol/L: 18.2921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.516 | Positive charged surface: 482.262 | Negative charged surface: 213.254 | Volume: 380.875 | |||
| Hydrophobic surface: 635.896 | Hydrophilic surface: 59.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: no related molecules available.