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| SMILES: | O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)NC1CCCC(C)C1C)c1ccc(OC)cc1 |
| InChI: | InChI=1/C27H34N2O4/c1-17-6-5-7-24(18(17)2)28-27(31)23-16-25(30)29(20-10-14-22(33-4)15-11-20)26(23)19-8-12-21(32-3)13-9-19/h8-15,17-18,23-24,26H,5-7,16H2,1-4H3,(H,28,31)/t17-,18+,23+,24+,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.955 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.579 g/mol | logS: -5.49758 | SlogP: 4.8344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113213 | Sterimol/B1: 4.38995 | Sterimol/B2: 4.39698 | Sterimol/B3: 4.86386 | |||
| Sterimol/B4: 7.87703 | Sterimol/L: 17.3302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.957 | Positive charged surface: 521.764 | Negative charged surface: 175.194 | Volume: 446.75 | |||
| Hydrophobic surface: 597.794 | Hydrophilic surface: 99.163 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.