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| SMILES: | OC1Cc2n(c(cc2C1\C=C/C(O)CCCCC)CCCC(=O)[O-])-c1ccccc1 |
| InChI: | InChI=1/C25H33NO4/c1-2-3-5-12-20(27)14-15-21-22-16-19(11-8-13-25(29)30)26(23(22)17-24(21)28)18-9-6-4-7-10-18/h4,6-7,9-10,14-16,20-21,24,27-28H,2-3,5,8,11-13,17H2,1H3,(H,29,30)/p-1/b15-14-/t20-,21+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.6523 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.534 g/mol | logS: -4.49566 | SlogP: 3.04784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0852804 | Sterimol/B1: 2.3052 | Sterimol/B2: 5.85971 | Sterimol/B3: 6.66897 | |||
| Sterimol/B4: 7.79163 | Sterimol/L: 19.4721 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.641 | Positive charged surface: 493.462 | Negative charged surface: 264.179 | Volume: 425.625 | |||
| Hydrophobic surface: 538.943 | Hydrophilic surface: 218.698 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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