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| SMILES: | O(C)c1cc(ccc1OC)C1N2C(CCC2=O)C(C(=O)[O-])C1C(=O)NC |
| InChI: | InChI=1/C18H22N2O6/c1-19-17(22)15-14(18(23)24)10-5-7-13(21)20(10)16(15)9-4-6-11(25-2)12(8-9)26-3/h4,6,8,10,14-16H,5,7H2,1-3H3,(H,19,22)(H,23,24)/p-1/t10-,14+,15+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=51.2952 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.374 g/mol | logS: -1.84897 | SlogP: -0.4267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.18436 | Sterimol/B1: 1.969 | Sterimol/B2: 3.14026 | Sterimol/B3: 5.42944 | |||
| Sterimol/B4: 10.0225 | Sterimol/L: 14.3487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.329 | Positive charged surface: 438.135 | Negative charged surface: 147.194 | Volume: 329.25 | |||
| Hydrophobic surface: 449.752 | Hydrophilic surface: 135.577 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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