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| SMILES: | Oc1cc2CCC3C4CC\C(=N/OCC(=O)[O-])\C4(CCC3c2cc1)C |
| InChI: | InChI=1/C20H25NO4/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-25-11-19(23)24/h3,5,10,15-17,22H,2,4,6-9,11H2,1H3,(H,23,24)/p-1/b21-18+/t15-,16+,17+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.0479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.415 g/mol | logS: -4.59642 | SlogP: 2.37077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.209147 | Sterimol/B1: 2.44239 | Sterimol/B2: 3.49157 | Sterimol/B3: 4.964 | |||
| Sterimol/B4: 8.99868 | Sterimol/L: 16.0467 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.08 | Positive charged surface: 382.031 | Negative charged surface: 195.049 | Volume: 332 | |||
| Hydrophobic surface: 410.889 | Hydrophilic surface: 166.191 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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