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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(CC)C)C(OC)=O |
| InChI: | InChI=1/C21H32N2O5/c1-6-15(4)18(20(25)27-5)23-19(24)17(12-14(2)3)22-21(26)28-13-16-10-8-7-9-11-16/h7-11,14-15,17-18H,6,12-13H2,1-5H3,(H,22,26)(H,23,24)/t15-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.2108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.496 g/mol | logS: -4.99396 | SlogP: 3.2978 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.093872 | Sterimol/B1: 2.12284 | Sterimol/B2: 2.23545 | Sterimol/B3: 6.82989 | |||
| Sterimol/B4: 8.7215 | Sterimol/L: 19.0556 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.909 | Positive charged surface: 477.716 | Negative charged surface: 228.193 | Volume: 398.625 | |||
| Hydrophobic surface: 525.687 | Hydrophilic surface: 180.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.