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| SMILES: | OC1Cc2n(c(cc2C1\C=C\C(O)CCCCC)CCCCC(=O)[O-])-c1ccccc1 |
| InChI: | InChI=1/C26H35NO4/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31)/p-1/b16-15+/t21-,22+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.0037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.561 g/mol | logS: -4.69743 | SlogP: 3.43794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0393851 | Sterimol/B1: 3.26945 | Sterimol/B2: 4.89457 | Sterimol/B3: 6.26299 | |||
| Sterimol/B4: 7.35279 | Sterimol/L: 22.6276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 804.675 | Positive charged surface: 536.545 | Negative charged surface: 268.13 | Volume: 442.875 | |||
| Hydrophobic surface: 581.881 | Hydrophilic surface: 222.794 | |||||
| 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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