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| SMILES: | O(C)c1cc(ccc1OC)C(N1CCCC1C(O)=O)c1nc2c(cc1)cccc2 |
| InChI: | InChI=1/C23H24N2O4/c1-28-20-12-10-16(14-21(20)29-2)22(25-13-5-8-19(25)23(26)27)18-11-9-15-6-3-4-7-17(15)24-18/h3-4,6-7,9-12,14,19,22H,5,8,13H2,1-2H3,(H,26,27)/t19-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=160.431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.455 g/mol | logS: -4.41467 | SlogP: 3.9859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.299236 | Sterimol/B1: 1.969 | Sterimol/B2: 2.11661 | Sterimol/B3: 7.58054 | |||
| Sterimol/B4: 9.02986 | Sterimol/L: 14.6661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.625 | Positive charged surface: 448.309 | Negative charged surface: 180.441 | Volume: 375.375 | |||
| Hydrophobic surface: 558.94 | Hydrophilic surface: 75.685 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.