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| SMILES: | O(CC)c1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(CC(C)C)C(=O) [O-] |
| InChI: | InChI=1/C25H30N2O5/c1-5-32-20-12-8-18(9-13-20)15-21(24(29)27-22(25(30)31)14-16(2)3)26-23(28)19-10-6-17(4)7-11-19/h6-13,15-16,22H,5,14H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/p-1/b21-15-/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.9755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.516 g/mol | logS: -6.71007 | SlogP: 2.44542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0632968 | Sterimol/B1: 3.99712 | Sterimol/B2: 4.04453 | Sterimol/B3: 4.50228 | |||
| Sterimol/B4: 10.4614 | Sterimol/L: 19.2166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.654 | Positive charged surface: 481.382 | Negative charged surface: 295.272 | Volume: 435.5 | |||
| Hydrophobic surface: 588.759 | Hydrophilic surface: 187.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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