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| SMILES: | O(C)c1cc(ccc1)CNC(=O)C(N1C(=O)C2C(CCCC2)C1=O)C |
| InChI: | InChI=1/C19H24N2O4/c1-12(17(22)20-11-13-6-5-7-14(10-13)25-2)21-18(23)15-8-3-4-9-16(15)19(21)24/h5-7,10,12,15-16H,3-4,8-9,11H2,1-2H3,(H,20,22)/t12-,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=47.2734 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.411 g/mol | logS: -3.60711 | SlogP: 2.1415 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743136 | Sterimol/B1: 2.12909 | Sterimol/B2: 3.64828 | Sterimol/B3: 5.12647 | |||
| Sterimol/B4: 6.33673 | Sterimol/L: 17.884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.675 | Positive charged surface: 426.555 | Negative charged surface: 184.121 | Volume: 333.625 | |||
| Hydrophobic surface: 494.509 | Hydrophilic surface: 116.166 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.