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| SMILES: | Brc1ccc(F)cc1OC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N |
| InChI: | InChI=1/C23H24BrFN2O6/c1-32-15-5-2-12(3-6-15)8-17(22(26)30)27-23(31)13-9-18(28)21(29)20(10-13)33-19-11-14(25)4-7-16(19)24/h2-7,10-11,17-18,20-21,28-29H,8-9H2,1H3,(H2,26,30)(H,27,31)/t17-,18+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=126.085 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 523.355 g/mol | logS: -5.2926 | SlogP: 1.60887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.20544 | Sterimol/B1: 2.54399 | Sterimol/B2: 4.22791 | Sterimol/B3: 6.32803 | |||
| Sterimol/B4: 10.7453 | Sterimol/L: 17.2713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.754 | Positive charged surface: 415.559 | Negative charged surface: 336.195 | Volume: 428 | |||
| Hydrophobic surface: 532.19 | Hydrophilic surface: 219.564 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.