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| SMILES: | O(C(=O)c1cc(NC(=O)C(NC(=O)C2CCC(CC2)C)CC(C)C)ccc1)CC |
| InChI: | InChI=1/C23H34N2O4/c1-5-29-23(28)18-7-6-8-19(14-18)24-22(27)20(13-15(2)3)25-21(26)17-11-9-16(4)10-12-17/h6-8,14-17,20H,5,9-13H2,1-4H3,(H,24,27)(H,25,26)/t16-,17+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.535 g/mol | logS: -6.39764 | SlogP: 4.159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109932 | Sterimol/B1: 3.1174 | Sterimol/B2: 3.53507 | Sterimol/B3: 6.20173 | |||
| Sterimol/B4: 8.27636 | Sterimol/L: 18.8404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.149 | Positive charged surface: 521.733 | Negative charged surface: 210.416 | Volume: 408 | |||
| Hydrophobic surface: 574.182 | Hydrophilic surface: 157.967 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.