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| SMILES: | O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC=C)=CC=3)C(NC(=O)C)CCc2cc1OC |
| InChI: | InChI=1/C24H28N2O5/c1-6-11-25-19-10-8-16-17(13-20(19)28)18(26-14(2)27)9-7-15-12-21(29-3)23(30-4)24(31-5)22(15)16/h6,8,10,12-13,18H,1,7,9,11H2,2-5H3,(H,25,28)(H,26,27)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=177.75 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.497 g/mol | logS: -4.4207 | SlogP: 2.71527 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.196882 | Sterimol/B1: 2.12133 | Sterimol/B2: 2.89926 | Sterimol/B3: 6.64507 | |||
| Sterimol/B4: 9.82622 | Sterimol/L: 18.428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.936 | Positive charged surface: 507.164 | Negative charged surface: 187.772 | Volume: 409.25 | |||
| Hydrophobic surface: 524.987 | Hydrophilic surface: 169.949 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: no related molecules available.